Showing metabocard for 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (MMDBc0029685)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:37:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:12:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MiMeDB ID | MMDBc0029685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trans-octadec-2-enoyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055b76e251b80>Mrv0541 02231219232D 79 85 0 0 1 0 999 V2000 21.9791 -15.8878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.8907 -5.1167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.6805 -8.4232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 -9.3776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7694 -22.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3020 -22.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2738 -17.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5553 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1636 -7.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 -5.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2617 -6.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4879 -8.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6825 -11.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5917 -12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 -4.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3045 -4.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3606 -10.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8732 -8.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6045 -5.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5104 -7.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8507 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4012 -9.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8328 -9.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8500 -14.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9772 -12.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6318 -7.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6156 -8.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5168 -6.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9135 -6.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3504 -8.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -19.7864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0369 -21.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5717 -21.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5320 -19.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5650 -21.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0369 -19.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -19.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -20.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0502 -21.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0135 -20.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3093 -22.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8070 -20.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7884 -18.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7933 -22.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5781 -20.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0250 -20.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0181 -21.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5956 -18.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2374 -18.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8520 -17.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6593 -17.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9155 -16.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3646 -16.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7228 -16.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7864 -15.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0427 -14.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1063 -13.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9136 -13.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1699 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8883 -6.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7087 -6.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5514 -7.2988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8788 -7.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2335 -12.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7441 -7.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0408 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3425 -7.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8003 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9537 -7.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5534 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5128 -10.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0813 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7392 -7.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3023 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 -22.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 4 23 2 0 0 0 0 41 5 1 6 0 0 0 50 6 1 6 0 0 0 7 57 2 0 0 0 0 8 60 2 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 63 10 1 1 0 0 0 64 11 1 1 0 0 0 12 68 1 0 0 0 0 13 67 2 0 0 0 0 14 69 1 0 0 0 0 17 74 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 62 1 0 0 0 0 25 67 1 0 0 0 0 66 26 1 6 0 0 0 26 70 1 0 0 0 0 26 72 1 0 0 0 0 27 72 2 0 0 0 0 27 73 1 0 0 0 0 28 70 2 0 0 0 0 28 78 1 0 0 0 0 29 77 1 0 0 0 0 29 78 2 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 48 1 1 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 37 43 1 0 0 0 0 37 47 1 0 0 0 0 37 79 1 1 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 0 0 0 0 47 50 1 0 0 0 0 49 50 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 68 1 6 0 0 0 67 69 1 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 0 0 0 0 73 77 2 0 0 0 0 M END 3D MOL for #<Metabolite:0x000055b76e251b80>HMDB0002159
RDKit 3D
3a,7a-Dihydroxy-5b-cholestanoyl-CoA
158164 0 0 0 0 0 0 0 0999 V2000
-4.1290 -3.4812 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 -1.9549 -2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 -1.2057 -3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 -1.3331 -3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1607 -0.8594 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4103 0.5634 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 1.4040 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5496 1.2741 -2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4676 2.7907 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0559 2.8499 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2477 2.0062 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 1.4940 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2230 0.7501 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8773 -0.2834 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4057 -0.3338 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9473 1.0325 -2.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8089 1.3942 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1479 0.3490 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6277 1.6481 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3772 -0.2722 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2404 -0.9800 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5003 -1.9412 1.9789 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8988 -3.2774 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9987 -1.8916 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4882 -0.4498 1.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0179 -0.5299 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 0.8420 1.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0520 0.6117 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -1.5669 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 -1.2837 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -1.4702 -0.1828 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -0.7778 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.6588 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 1.5197 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 1.7061 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 1.0719 2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 2.5382 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 2.1058 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 0.9629 1.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -0.2712 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -1.3545 0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 -0.2989 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -1.5383 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -0.0863 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -1.1548 2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 1.2228 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 0.1548 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 -0.8285 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 -0.2124 0.1226 P 0 0 0 0 0 5 0 0 0 0 0 0
8.3923 1.1630 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3245 -1.2276 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3044 -0.1305 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5043 -1.3280 1.7467 P 0 0 0 0 0 5 0 0 0 0 0 0
11.1893 -1.2349 3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8395 -2.8788 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6274 -1.0761 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5806 -0.1560 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5416 0.0164 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4982 0.9637 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6830 0.5505 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7755 1.3255 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8661 2.6558 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0720 2.9786 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7389 1.7913 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0158 1.6242 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7918 2.7078 1.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4187 0.3152 1.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6323 -0.6656 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3926 -0.4563 0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9440 0.8228 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7130 -0.9004 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5898 -1.6719 -0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2521 -1.2993 -0.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2261 -1.6975 -1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7817 -3.2904 -1.9111 P 0 0 0 0 0 5 0 0 0 0 0 0
14.7314 -4.2514 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2050 -3.5591 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8525 -3.6502 -3.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -3.8246 -3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -3.8068 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -3.9372 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -1.7995 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -0.1639 -3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -1.5968 -4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5266 -2.4251 -3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6778 -0.8281 -4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2092 -1.2893 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 -1.4075 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7327 0.5526 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9089 1.9128 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 0.7928 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 2.1712 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3895 1.2800 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0504 3.3882 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 3.1543 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3606 2.6026 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3011 3.9463 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9852 2.7398 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5123 2.4244 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7933 1.5718 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4487 -0.1489 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1029 -1.3215 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4243 -0.9436 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8596 -0.8762 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9146 0.4574 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2274 2.1293 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7554 1.8242 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5632 2.4778 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9206 1.9023 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6173 1.5285 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2161 -0.9907 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0045 0.5569 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9019 -0.2686 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9986 -1.5789 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7432 -1.6685 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6317 -3.2401 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6691 -2.4867 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5596 -2.3523 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7411 -0.0405 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 -1.3468 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6136 -0.7498 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5882 1.4129 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7924 -0.3399 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -1.3468 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -0.8475 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 0.8319 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 1.0282 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 1.9838 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 2.5645 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 3.6183 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 2.0912 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 3.0326 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 0.3124 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 0.4672 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 -1.4390 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -1.1345 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 -0.9176 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -2.1323 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 2.0430 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 1.0544 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.4938 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 0.4459 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 1.0992 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9111 -0.7774 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1910 -3.3387 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.7835 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1568 -0.6797 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0046 0.3467 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5943 0.6073 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0971 3.3799 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3711 2.6870 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7510 3.5723 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9378 -1.7236 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8681 -0.9510 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6717 -2.5402 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9056 -2.0605 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 -3.5697 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8125 -3.6530 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
13 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
2 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
60 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
75 78 1 0
16 8 1 0
25 18 1 0
73 58 1 0
16 11 1 0
70 61 1 0
27 12 1 0
70 64 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
12 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
17105 1 0
17106 1 0
17107 1 0
19108 1 0
19109 1 0
19110 1 0
20111 1 0
20112 1 0
21113 1 0
21114 1 0
22115 1 1
23116 1 0
24117 1 0
24118 1 0
25119 1 1
26120 1 0
26121 1 0
27122 1 1
28123 1 0
32124 1 0
32125 1 0
33126 1 0
33127 1 0
34128 1 0
37129 1 0
37130 1 0
38131 1 0
38132 1 0
39133 1 0
42134 1 0
43135 1 0
45136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
46141 1 0
47142 1 0
47143 1 0
51144 1 0
55145 1 0
57146 1 0
57147 1 0
58148 1 6
60149 1 6
62150 1 0
66151 1 0
66152 1 0
68153 1 0
71154 1 1
72155 1 0
73156 1 1
77157 1 0
78158 1 0
M END
3D SDF for #<Metabolite:0x000055b76e251b80>
Mrv0541 02231219232D
79 85 0 0 1 0 999 V2000
21.9791 -15.8878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31.8907 -5.1167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.6805 -8.4232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.6170 -9.3776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.7694 -22.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3020 -22.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2738 -17.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5553 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1636 -7.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4770 -5.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.2617 -6.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.4879 -8.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6825 -11.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5917 -12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1770 -4.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3045 -4.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3606 -10.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8732 -8.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6045 -5.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5104 -7.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8507 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4012 -9.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8328 -9.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8500 -14.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9772 -12.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6318 -7.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.6156 -8.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5168 -6.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9135 -6.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.3504 -8.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7514 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7514 -19.7864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0369 -21.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3225 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5717 -21.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5320 -19.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5650 -21.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0369 -19.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3225 -19.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5320 -20.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0502 -21.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0135 -20.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3093 -22.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8070 -20.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7514 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7884 -18.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7933 -22.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5781 -20.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0250 -20.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0181 -21.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5956 -18.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2374 -18.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8520 -17.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6593 -17.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9155 -16.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3646 -16.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7228 -16.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7864 -15.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0427 -14.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1063 -13.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9136 -13.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1699 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8883 -6.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.7087 -6.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.5514 -7.2988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.8788 -7.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.2335 -12.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7441 -7.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0408 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3425 -7.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2970 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8003 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9537 -7.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5534 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5128 -10.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0813 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7392 -7.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3023 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5676 -22.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
2 19 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
3 21 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 23 2 0 0 0 0
41 5 1 6 0 0 0
50 6 1 6 0 0 0
7 57 2 0 0 0 0
8 60 2 0 0 0 0
9 65 1 0 0 0 0
9 66 1 0 0 0 0
63 10 1 1 0 0 0
64 11 1 1 0 0 0
12 68 1 0 0 0 0
13 67 2 0 0 0 0
14 69 1 0 0 0 0
17 74 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 62 1 0 0 0 0
25 67 1 0 0 0 0
66 26 1 6 0 0 0
26 70 1 0 0 0 0
26 72 1 0 0 0 0
27 72 2 0 0 0 0
27 73 1 0 0 0 0
28 70 2 0 0 0 0
28 78 1 0 0 0 0
29 77 1 0 0 0 0
29 78 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 40 1 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 45 1 1 0 0 0
33 34 1 0 0 0 0
33 41 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 44 1 0 0 0 0
35 48 1 1 0 0 0
36 42 1 0 0 0 0
36 46 1 0 0 0 0
37 43 1 0 0 0 0
37 47 1 0 0 0 0
37 79 1 1 0 0 0
38 39 1 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
44 49 1 0 0 0 0
46 51 1 0 0 0 0
46 52 1 0 0 0 0
47 50 1 0 0 0 0
49 50 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
64 66 1 0 0 0 0
65 68 1 6 0 0 0
67 69 1 0 0 0 0
69 71 1 0 0 0 0
70 73 1 0 0 0 0
71 74 1 0 0 0 0
71 75 1 0 0 0 0
71 76 1 0 0 0 0
73 77 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0029685
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
> <INCHI_KEY>
SBYLHTNKEWSLBA-CPRJDYHCSA-N
> <FORMULA>
C48H80N7O19P3S
> <MOLECULAR_WEIGHT>
1184.171
> <EXACT_MASS>
1183.444253639
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
117.46320348956374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.86
> <JCHEM_LOGP>
-1.6064360236330166
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178515
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
404.08999999999986
> <JCHEM_REFRACTIVITY>
282.6146
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x000055b76e251b80>HMDB0002159
RDKit 3D
3a,7a-Dihydroxy-5b-cholestanoyl-CoA
158164 0 0 0 0 0 0 0 0999 V2000
-4.1290 -3.4812 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 -1.9549 -2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 -1.2057 -3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 -1.3331 -3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1607 -0.8594 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4103 0.5634 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 1.4040 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5496 1.2741 -2.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4676 2.7907 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0559 2.8499 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2477 2.0062 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 1.4940 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2230 0.7501 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8773 -0.2834 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4057 -0.3338 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9473 1.0325 -2.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8089 1.3942 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1479 0.3490 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6277 1.6481 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3772 -0.2722 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2404 -0.9800 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5003 -1.9412 1.9789 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8988 -3.2774 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9987 -1.8916 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4882 -0.4498 1.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0179 -0.5299 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 0.8420 1.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0520 0.6117 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -1.5669 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 -1.2837 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -1.4702 -0.1828 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -0.7778 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.6588 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 1.5197 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 1.7061 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 1.0719 2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 2.5382 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 2.1058 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 0.9629 1.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -0.2712 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -1.3545 0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 -0.2989 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -1.5383 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -0.0863 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -1.1548 2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 1.2228 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 0.1548 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 -0.8285 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 -0.2124 0.1226 P 0 0 0 0 0 5 0 0 0 0 0 0
8.3923 1.1630 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3245 -1.2276 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3044 -0.1305 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5043 -1.3280 1.7467 P 0 0 0 0 0 5 0 0 0 0 0 0
11.1893 -1.2349 3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8395 -2.8788 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6274 -1.0761 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5806 -0.1560 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5416 0.0164 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4982 0.9637 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6830 0.5505 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7755 1.3255 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8661 2.6558 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0720 2.9786 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7389 1.7913 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0158 1.6242 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7918 2.7078 1.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4187 0.3152 1.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6323 -0.6656 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3926 -0.4563 0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9440 0.8228 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7130 -0.9004 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5898 -1.6719 -0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2521 -1.2993 -0.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2261 -1.6975 -1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7817 -3.2904 -1.9111 P 0 0 0 0 0 5 0 0 0 0 0 0
14.7314 -4.2514 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2050 -3.5591 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8525 -3.6502 -3.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -3.8246 -3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -3.8068 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -3.9372 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -1.7995 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -0.1639 -3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -1.5968 -4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5266 -2.4251 -3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6778 -0.8281 -4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2092 -1.2893 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 -1.4075 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7327 0.5526 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9089 1.9128 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 0.7928 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 2.1712 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3895 1.2800 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0504 3.3882 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 3.1543 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3606 2.6026 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3011 3.9463 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9852 2.7398 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5123 2.4244 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7933 1.5718 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4487 -0.1489 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1029 -1.3215 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4243 -0.9436 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8596 -0.8762 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9146 0.4574 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2274 2.1293 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7554 1.8242 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5632 2.4778 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9206 1.9023 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6173 1.5285 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2161 -0.9907 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0045 0.5569 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9019 -0.2686 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9986 -1.5789 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7432 -1.6685 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6317 -3.2401 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6691 -2.4867 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5596 -2.3523 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7411 -0.0405 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 -1.3468 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6136 -0.7498 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5882 1.4129 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7924 -0.3399 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -1.3468 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -0.8475 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 0.8319 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 1.0282 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 1.9838 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 2.5645 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 3.6183 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 2.0912 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 3.0326 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 0.3124 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 0.4672 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 -1.4390 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 -1.1345 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 -0.9176 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -2.1323 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 2.0430 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 1.0544 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.4938 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 0.4459 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 1.0992 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9111 -0.7774 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1910 -3.3387 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1749 0.7835 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1568 -0.6797 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0046 0.3467 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5943 0.6073 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0971 3.3799 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3711 2.6870 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7510 3.5723 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9378 -1.7236 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8681 -0.9510 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6717 -2.5402 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9056 -2.0605 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 -3.5697 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8125 -3.6530 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
13 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
2 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
60 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
75 78 1 0
16 8 1 0
25 18 1 0
73 58 1 0
16 11 1 0
70 61 1 0
27 12 1 0
70 64 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
12 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
17105 1 0
17106 1 0
17107 1 0
19108 1 0
19109 1 0
19110 1 0
20111 1 0
20112 1 0
21113 1 0
21114 1 0
22115 1 1
23116 1 0
24117 1 0
24118 1 0
25119 1 1
26120 1 0
26121 1 0
27122 1 1
28123 1 0
32124 1 0
32125 1 0
33126 1 0
33127 1 0
34128 1 0
37129 1 0
37130 1 0
38131 1 0
38132 1 0
39133 1 0
42134 1 0
43135 1 0
45136 1 0
45137 1 0
45138 1 0
46139 1 0
46140 1 0
46141 1 0
47142 1 0
47143 1 0
51144 1 0
55145 1 0
57146 1 0
57147 1 0
58148 1 6
60149 1 6
62150 1 0
66151 1 0
66152 1 0
68153 1 0
71154 1 1
72155 1 0
73156 1 1
77157 1 0
78158 1 0
M END
PDB for #<Metabolite:0x000055b76e251b80>HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 S UNK 0 41.028 -29.657 0.000 0.00 0.00 S+0 HETATM 2 P UNK 0 59.529 -9.551 0.000 0.00 0.00 P+0 HETATM 3 P UNK 0 55.404 -15.723 0.000 0.00 0.00 P+0 HETATM 4 P UNK 0 53.418 -17.505 0.000 0.00 0.00 P+0 HETATM 5 O UNK 0 33.170 -41.603 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 24.830 -41.635 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 41.578 -32.267 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 43.970 -24.948 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 60.039 -14.657 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 58.757 -10.884 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 62.089 -11.240 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 56.911 -15.406 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 47.941 -21.385 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 51.505 -23.360 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 58.197 -8.779 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 60.302 -8.219 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 52.940 -18.969 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 53.897 -16.041 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 60.862 -10.324 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 55.086 -14.217 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 55.721 -17.230 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 54.882 -17.983 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 51.955 -17.026 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 44.520 -27.558 0.000 0.00 0.00 N+0 HETATM 25 N UNK 0 48.491 -23.995 0.000 0.00 0.00 N+0 HETATM 26 N UNK 0 62.779 -14.518 0.000 0.00 0.00 N+0 HETATM 27 N UNK 0 64.616 -16.183 0.000 0.00 0.00 N+0 HETATM 28 N UNK 0 64.431 -12.249 0.000 0.00 0.00 N+0 HETATM 29 N UNK 0 67.039 -12.812 0.000 0.00 0.00 N+0 HETATM 30 N UNK 0 67.854 -15.352 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 33.136 -38.475 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 33.136 -36.935 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 31.802 -39.245 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 30.469 -38.475 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.067 -39.255 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 34.593 -36.465 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 29.055 -40.859 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.802 -36.165 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.469 -36.935 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 34.593 -38.944 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 31.827 -40.849 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 35.492 -37.705 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 30.444 -41.661 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.640 -38.387 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 33.136 -35.395 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 35.072 -35.001 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.614 -41.706 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 29.079 -37.715 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.180 -39.199 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 26.167 -40.870 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.578 -34.684 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.043 -33.855 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.057 -33.220 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 38.564 -32.902 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.042 -31.439 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 38.014 -30.292 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 40.549 -31.121 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 42.535 -29.340 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 43.013 -27.876 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 44.998 -26.095 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 46.505 -25.777 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 46.984 -24.313 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 59.525 -12.219 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 61.056 -12.382 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 58.896 -13.624 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 61.374 -13.889 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 48.969 -22.532 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 57.389 -13.942 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 50.476 -22.214 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 64.106 -13.754 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 50.954 -20.750 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 63.094 -16.016 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 65.247 -14.788 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 51.433 -19.286 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 49.491 -20.272 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 52.418 -21.228 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 66.713 -14.317 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 65.898 -11.778 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 29.060 -42.091 0.000 0.00 0.00 H+0 CONECT 1 57 58 CONECT 2 10 15 16 19 CONECT 3 12 18 20 21 CONECT 4 17 18 22 23 CONECT 5 41 CONECT 6 50 CONECT 7 57 CONECT 8 60 CONECT 9 65 66 CONECT 10 2 63 CONECT 11 64 CONECT 12 3 68 CONECT 13 67 CONECT 14 69 CONECT 15 2 CONECT 16 2 CONECT 17 4 74 CONECT 18 3 4 CONECT 19 2 CONECT 20 3 CONECT 21 3 CONECT 22 4 CONECT 23 4 CONECT 24 59 60 CONECT 25 62 67 CONECT 26 66 70 72 CONECT 27 72 73 CONECT 28 70 78 CONECT 29 77 78 CONECT 30 77 CONECT 31 32 33 40 CONECT 32 31 36 38 45 CONECT 33 31 34 41 CONECT 34 33 35 39 CONECT 35 34 37 44 48 CONECT 36 32 42 46 CONECT 37 35 43 47 79 CONECT 38 32 39 CONECT 39 34 38 CONECT 40 31 42 CONECT 41 5 33 43 CONECT 42 36 40 CONECT 43 37 41 CONECT 44 35 49 CONECT 45 32 CONECT 46 36 51 52 CONECT 47 37 50 CONECT 48 35 CONECT 49 44 50 CONECT 50 6 47 49 CONECT 51 46 53 CONECT 52 46 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 1 7 55 CONECT 58 1 59 CONECT 59 24 58 CONECT 60 8 24 61 CONECT 61 60 62 CONECT 62 25 61 CONECT 63 10 64 65 CONECT 64 11 63 66 CONECT 65 9 63 68 CONECT 66 9 26 64 CONECT 67 13 25 69 CONECT 68 12 65 CONECT 69 14 67 71 CONECT 70 26 28 73 CONECT 71 69 74 75 76 CONECT 72 26 27 CONECT 73 27 70 77 CONECT 74 17 71 CONECT 75 71 CONECT 76 71 CONECT 77 29 30 73 CONECT 78 28 29 CONECT 79 37 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END 3D PDB for #<Metabolite:0x000055b76e251b80>COMPND HMDB0002159 HETATM 1 C1 UNL 1 -4.129 -3.481 -2.596 1.00 0.00 C HETATM 2 C2 UNL 1 -3.963 -1.955 -2.437 1.00 0.00 C HETATM 3 C3 UNL 1 -4.843 -1.206 -3.357 1.00 0.00 C HETATM 4 C4 UNL 1 -6.293 -1.333 -3.302 1.00 0.00 C HETATM 5 C5 UNL 1 -7.161 -0.859 -2.226 1.00 0.00 C HETATM 6 C6 UNL 1 -7.410 0.563 -2.003 1.00 0.00 C HETATM 7 C7 UNL 1 -6.186 1.404 -1.843 1.00 0.00 C HETATM 8 C8 UNL 1 -8.550 1.274 -2.637 1.00 0.00 C HETATM 9 C9 UNL 1 -8.468 2.791 -2.263 1.00 0.00 C HETATM 10 C10 UNL 1 -9.056 2.850 -0.842 1.00 0.00 C HETATM 11 C11 UNL 1 -10.248 2.006 -1.033 1.00 0.00 C HETATM 12 C12 UNL 1 -10.992 1.494 0.113 1.00 0.00 C HETATM 13 C13 UNL 1 -12.223 0.750 -0.445 1.00 0.00 C HETATM 14 C14 UNL 1 -11.877 -0.283 -1.433 1.00 0.00 C HETATM 15 C15 UNL 1 -10.406 -0.334 -1.853 1.00 0.00 C HETATM 16 C16 UNL 1 -9.947 1.032 -2.182 1.00 0.00 C HETATM 17 C17 UNL 1 -10.809 1.394 -3.425 1.00 0.00 C HETATM 18 C18 UNL 1 -13.148 0.349 0.664 1.00 0.00 C HETATM 19 C19 UNL 1 -13.628 1.648 1.338 1.00 0.00 C HETATM 20 C20 UNL 1 -14.377 -0.272 0.094 1.00 0.00 C HETATM 21 C21 UNL 1 -15.240 -0.980 1.108 1.00 0.00 C HETATM 22 C22 UNL 1 -14.500 -1.941 1.979 1.00 0.00 C HETATM 23 O1 UNL 1 -14.899 -3.277 1.742 1.00 0.00 O HETATM 24 C23 UNL 1 -12.999 -1.892 1.803 1.00 0.00 C HETATM 25 C24 UNL 1 -12.488 -0.450 1.768 1.00 0.00 C HETATM 26 C25 UNL 1 -11.018 -0.530 1.638 1.00 0.00 C HETATM 27 C26 UNL 1 -10.401 0.842 1.274 1.00 0.00 C HETATM 28 O2 UNL 1 -9.052 0.612 1.354 1.00 0.00 O HETATM 29 C27 UNL 1 -3.865 -1.567 -1.043 1.00 0.00 C HETATM 30 O3 UNL 1 -4.765 -1.284 -0.317 1.00 0.00 O HETATM 31 S1 UNL 1 -2.231 -1.470 -0.183 1.00 0.00 S HETATM 32 C28 UNL 1 -2.572 -0.778 1.481 1.00 0.00 C HETATM 33 C29 UNL 1 -3.014 0.659 1.328 1.00 0.00 C HETATM 34 N1 UNL 1 -1.981 1.520 0.763 1.00 0.00 N HETATM 35 C30 UNL 1 -0.839 1.706 1.549 1.00 0.00 C HETATM 36 O4 UNL 1 -0.834 1.072 2.676 1.00 0.00 O HETATM 37 C31 UNL 1 0.304 2.538 1.212 1.00 0.00 C HETATM 38 C32 UNL 1 1.556 2.106 1.903 1.00 0.00 C HETATM 39 N2 UNL 1 2.154 0.963 1.428 1.00 0.00 N HETATM 40 C33 UNL 1 2.551 -0.271 0.982 1.00 0.00 C HETATM 41 O5 UNL 1 1.987 -1.355 0.840 1.00 0.00 O HETATM 42 C34 UNL 1 4.034 -0.299 0.548 1.00 0.00 C HETATM 43 O6 UNL 1 4.304 -1.538 -0.006 1.00 0.00 O HETATM 44 C35 UNL 1 4.952 -0.086 1.698 1.00 0.00 C HETATM 45 C36 UNL 1 4.829 -1.155 2.754 1.00 0.00 C HETATM 46 C37 UNL 1 4.584 1.223 2.447 1.00 0.00 C HETATM 47 C38 UNL 1 6.346 0.155 1.221 1.00 0.00 C HETATM 48 O7 UNL 1 6.925 -0.828 0.467 1.00 0.00 O HETATM 49 P1 UNL 1 8.511 -0.212 0.123 1.00 0.00 P HETATM 50 O8 UNL 1 8.392 1.163 -0.468 1.00 0.00 O HETATM 51 O9 UNL 1 9.325 -1.228 -0.914 1.00 0.00 O HETATM 52 O10 UNL 1 9.304 -0.131 1.638 1.00 0.00 O HETATM 53 P2 UNL 1 10.504 -1.328 1.747 1.00 0.00 P HETATM 54 O11 UNL 1 11.189 -1.235 3.074 1.00 0.00 O HETATM 55 O12 UNL 1 9.839 -2.879 1.589 1.00 0.00 O HETATM 56 O13 UNL 1 11.627 -1.076 0.514 1.00 0.00 O HETATM 57 C39 UNL 1 12.581 -0.156 0.935 1.00 0.00 C HETATM 58 C40 UNL 1 13.542 0.016 -0.231 1.00 0.00 C HETATM 59 O14 UNL 1 14.498 0.964 0.154 1.00 0.00 O HETATM 60 C41 UNL 1 15.683 0.550 -0.491 1.00 0.00 C HETATM 61 N3 UNL 1 16.776 1.325 0.032 1.00 0.00 N HETATM 62 C42 UNL 1 16.866 2.656 0.179 1.00 0.00 C HETATM 63 N4 UNL 1 18.072 2.979 0.731 1.00 0.00 N HETATM 64 C43 UNL 1 18.739 1.791 0.929 1.00 0.00 C HETATM 65 C44 UNL 1 20.016 1.624 1.462 1.00 0.00 C HETATM 66 N5 UNL 1 20.792 2.708 1.865 1.00 0.00 N HETATM 67 N6 UNL 1 20.419 0.315 1.524 1.00 0.00 N HETATM 68 C45 UNL 1 19.632 -0.666 1.099 1.00 0.00 C HETATM 69 N7 UNL 1 18.393 -0.456 0.583 1.00 0.00 N HETATM 70 C46 UNL 1 17.944 0.823 0.503 1.00 0.00 C HETATM 71 C47 UNL 1 15.713 -0.900 -0.068 1.00 0.00 C HETATM 72 O15 UNL 1 16.590 -1.672 -0.797 1.00 0.00 O HETATM 73 C48 UNL 1 14.252 -1.299 -0.388 1.00 0.00 C HETATM 74 O16 UNL 1 14.226 -1.697 -1.696 1.00 0.00 O HETATM 75 P3 UNL 1 13.782 -3.290 -1.911 1.00 0.00 P HETATM 76 O17 UNL 1 14.731 -4.251 -1.207 1.00 0.00 O HETATM 77 O18 UNL 1 12.205 -3.559 -1.345 1.00 0.00 O HETATM 78 O19 UNL 1 13.853 -3.650 -3.549 1.00 0.00 O HETATM 79 H1 UNL 1 -3.857 -3.825 -3.607 1.00 0.00 H HETATM 80 H2 UNL 1 -5.149 -3.807 -2.388 1.00 0.00 H HETATM 81 H3 UNL 1 -3.369 -3.937 -1.918 1.00 0.00 H HETATM 82 H4 UNL 1 -2.904 -1.800 -2.856 1.00 0.00 H HETATM 83 H5 UNL 1 -4.417 -0.164 -3.466 1.00 0.00 H HETATM 84 H6 UNL 1 -4.576 -1.597 -4.429 1.00 0.00 H HETATM 85 H7 UNL 1 -6.527 -2.425 -3.560 1.00 0.00 H HETATM 86 H8 UNL 1 -6.678 -0.828 -4.264 1.00 0.00 H HETATM 87 H9 UNL 1 -8.209 -1.289 -2.604 1.00 0.00 H HETATM 88 H10 UNL 1 -7.126 -1.408 -1.265 1.00 0.00 H HETATM 89 H11 UNL 1 -7.733 0.553 -0.818 1.00 0.00 H HETATM 90 H12 UNL 1 -5.909 1.913 -2.807 1.00 0.00 H HETATM 91 H13 UNL 1 -5.333 0.793 -1.560 1.00 0.00 H HETATM 92 H14 UNL 1 -6.256 2.171 -1.020 1.00 0.00 H HETATM 93 H15 UNL 1 -8.389 1.280 -3.736 1.00 0.00 H HETATM 94 H16 UNL 1 -9.050 3.388 -2.981 1.00 0.00 H HETATM 95 H17 UNL 1 -7.446 3.154 -2.261 1.00 0.00 H HETATM 96 H18 UNL 1 -8.361 2.603 -0.064 1.00 0.00 H HETATM 97 H19 UNL 1 -9.301 3.946 -0.712 1.00 0.00 H HETATM 98 H20 UNL 1 -10.985 2.740 -1.534 1.00 0.00 H HETATM 99 H21 UNL 1 -11.512 2.424 0.563 1.00 0.00 H HETATM 100 H22 UNL 1 -12.793 1.572 -0.984 1.00 0.00 H HETATM 101 H23 UNL 1 -12.449 -0.149 -2.381 1.00 0.00 H HETATM 102 H24 UNL 1 -12.103 -1.322 -1.111 1.00 0.00 H HETATM 103 H25 UNL 1 -10.424 -0.944 -2.777 1.00 0.00 H HETATM 104 H26 UNL 1 -9.860 -0.876 -1.098 1.00 0.00 H HETATM 105 H27 UNL 1 -10.915 0.457 -4.005 1.00 0.00 H HETATM 106 H28 UNL 1 -10.227 2.129 -4.002 1.00 0.00 H HETATM 107 H29 UNL 1 -11.755 1.824 -3.107 1.00 0.00 H HETATM 108 H30 UNL 1 -13.563 2.478 0.622 1.00 0.00 H HETATM 109 H31 UNL 1 -12.921 1.902 2.185 1.00 0.00 H HETATM 110 H32 UNL 1 -14.617 1.528 1.774 1.00 0.00 H HETATM 111 H33 UNL 1 -14.216 -0.991 -0.722 1.00 0.00 H HETATM 112 H34 UNL 1 -15.004 0.557 -0.344 1.00 0.00 H HETATM 113 H35 UNL 1 -15.902 -0.269 1.690 1.00 0.00 H HETATM 114 H36 UNL 1 -15.999 -1.579 0.510 1.00 0.00 H HETATM 115 H37 UNL 1 -14.743 -1.669 3.040 1.00 0.00 H HETATM 116 H38 UNL 1 -15.632 -3.240 1.053 1.00 0.00 H HETATM 117 H39 UNL 1 -12.669 -2.487 0.935 1.00 0.00 H HETATM 118 H40 UNL 1 -12.560 -2.352 2.713 1.00 0.00 H HETATM 119 H41 UNL 1 -12.741 -0.041 2.784 1.00 0.00 H HETATM 120 H42 UNL 1 -10.641 -1.347 1.029 1.00 0.00 H HETATM 121 H43 UNL 1 -10.614 -0.750 2.672 1.00 0.00 H HETATM 122 H44 UNL 1 -10.588 1.413 2.251 1.00 0.00 H HETATM 123 H45 UNL 1 -8.792 -0.340 1.170 1.00 0.00 H HETATM 124 H46 UNL 1 -3.415 -1.347 1.899 1.00 0.00 H HETATM 125 H47 UNL 1 -1.717 -0.847 2.129 1.00 0.00 H HETATM 126 H48 UNL 1 -3.939 0.832 0.815 1.00 0.00 H HETATM 127 H49 UNL 1 -3.165 1.028 2.406 1.00 0.00 H HETATM 128 H50 UNL 1 -2.070 1.984 -0.162 1.00 0.00 H HETATM 129 H51 UNL 1 0.445 2.565 0.096 1.00 0.00 H HETATM 130 H52 UNL 1 0.140 3.618 1.472 1.00 0.00 H HETATM 131 H53 UNL 1 1.440 2.091 3.019 1.00 0.00 H HETATM 132 H54 UNL 1 2.270 3.033 1.806 1.00 0.00 H HETATM 133 H55 UNL 1 0.932 0.312 1.765 1.00 0.00 H HETATM 134 H56 UNL 1 4.121 0.467 -0.248 1.00 0.00 H HETATM 135 H57 UNL 1 4.528 -1.439 -0.987 1.00 0.00 H HETATM 136 H58 UNL 1 5.732 -1.135 3.416 1.00 0.00 H HETATM 137 H59 UNL 1 3.910 -0.918 3.349 1.00 0.00 H HETATM 138 H60 UNL 1 4.651 -2.132 2.258 1.00 0.00 H HETATM 139 H61 UNL 1 4.400 2.043 1.746 1.00 0.00 H HETATM 140 H62 UNL 1 3.852 1.054 3.236 1.00 0.00 H HETATM 141 H63 UNL 1 5.547 1.494 2.987 1.00 0.00 H HETATM 142 H64 UNL 1 7.014 0.446 2.102 1.00 0.00 H HETATM 143 H65 UNL 1 6.331 1.099 0.583 1.00 0.00 H HETATM 144 H66 UNL 1 9.911 -0.777 -1.586 1.00 0.00 H HETATM 145 H67 UNL 1 10.191 -3.339 0.780 1.00 0.00 H HETATM 146 H68 UNL 1 12.175 0.784 1.301 1.00 0.00 H HETATM 147 H69 UNL 1 13.157 -0.680 1.747 1.00 0.00 H HETATM 148 H70 UNL 1 13.005 0.347 -1.129 1.00 0.00 H HETATM 149 H71 UNL 1 15.594 0.607 -1.575 1.00 0.00 H HETATM 150 H72 UNL 1 16.097 3.380 -0.098 1.00 0.00 H HETATM 151 H73 UNL 1 21.371 2.687 2.709 1.00 0.00 H HETATM 152 H74 UNL 1 20.751 3.572 1.256 1.00 0.00 H HETATM 153 H75 UNL 1 19.938 -1.724 1.132 1.00 0.00 H HETATM 154 H76 UNL 1 15.868 -0.951 1.012 1.00 0.00 H HETATM 155 H77 UNL 1 16.672 -2.540 -0.347 1.00 0.00 H HETATM 156 H78 UNL 1 13.906 -2.060 0.339 1.00 0.00 H HETATM 157 H79 UNL 1 12.254 -3.570 -0.367 1.00 0.00 H HETATM 158 H80 UNL 1 14.813 -3.653 -3.840 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 29 82 CONECT 3 4 83 84 CONECT 4 5 85 86 CONECT 5 6 87 88 CONECT 6 7 8 89 CONECT 7 90 91 92 CONECT 8 9 16 93 CONECT 9 10 94 95 CONECT 10 11 96 97 CONECT 11 12 16 98 CONECT 12 13 27 99 CONECT 13 14 18 100 CONECT 14 15 101 102 CONECT 15 16 103 104 CONECT 16 17 CONECT 17 105 106 107 CONECT 18 19 20 25 CONECT 19 108 109 110 CONECT 20 21 111 112 CONECT 21 22 113 114 CONECT 22 23 24 115 CONECT 23 116 CONECT 24 25 117 118 CONECT 25 26 119 CONECT 26 27 120 121 CONECT 27 28 122 CONECT 28 123 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 124 125 CONECT 33 34 126 127 CONECT 34 35 128 CONECT 35 36 36 37 CONECT 37 38 129 130 CONECT 38 39 131 132 CONECT 39 40 133 CONECT 40 41 41 42 CONECT 42 43 44 134 CONECT 43 135 CONECT 44 45 46 47 CONECT 45 136 137 138 CONECT 46 139 140 141 CONECT 47 48 142 143 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 144 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 145 CONECT 56 57 CONECT 57 58 146 147 CONECT 58 59 73 148 CONECT 59 60 CONECT 60 61 71 149 CONECT 61 62 70 CONECT 62 63 63 150 CONECT 63 64 CONECT 64 65 65 70 CONECT 65 66 67 CONECT 66 151 152 CONECT 67 68 68 CONECT 68 69 153 CONECT 69 70 70 CONECT 71 72 73 154 CONECT 72 155 CONECT 73 74 156 CONECT 74 75 CONECT 75 76 76 77 78 CONECT 77 157 CONECT 78 158 END SMILES for #<Metabolite:0x000055b76e251b80>[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 INCHI for #<Metabolite:0x000055b76e251b80>InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 3D Structure for #<Metabolite:0x000055b76e251b80> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H80N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1184.171 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1183.444253639 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 2461-62-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SBYLHTNKEWSLBA-CPRJDYHCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 2,3,4-saturated fatty acyl CoAs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Proteins | #<MetaboliteProteinLink:0x000055b7691c9a00> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0002159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB022875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24850079 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C04644 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 440420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
