Showing metabocard for Chenodeoxycholoyl-CoA (MMDBc0047949)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-23 23:18:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 02:02:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047949 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chenodeoxycholoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chenodeoxycholoyl-CoA is bile acid Coenzyme A ester. In humans, bile acids conjugated with glycine and taurine are the major solutes in bile, and unconjugated bile acids are almost nondetectable in normal bile. Conjugated bile acids are less toxic and are more efficient promoters of intestinal absorption of dietary lipid than unconjugated bile acids. The synthesis of bile acid and amino acid conjugates in human liver is the result of two independent enzymatic reactions with a bile acid coenzyme A thioester intermediate formation of bile acid-CoA esters, considered the rate-limiting step in bile acid amidation and catalyzed by an ATP-dependent microsomal enzyme, bile acid-CoA synthetase (EC 6.2.1.7). In the second reaction, the thioester bond is cleaved, and an amide bond is formed between the bile acid and the amino acids glycine or taurine. The bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65) catalyzes this reaction in the cytosol prior to secretion into bile. In human liver the formation of bile acid-CoA thioesters is localized both to the microsomal fraction catalysed by an ATP-dependent synthetase and to the peroxisomal fraction catalysed by the thiolase in the last step of the beta-oxidative cleavage of the 5beta-cholestanoyl side chain. The highest specific amidation activity of both chenodeoxycholoyl-CoA is always found in the most peroxisome-rich subcellular fractions. (PMID: 2722825 , 10817395 , 11673457 , 10884298 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f1240d95d10>
Mrv0541 02231220372D
80 86 0 0 1 0 999 V2000
17.2622 -17.2205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8806 -17.5996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2233 -16.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8333 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -17.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8959 -18.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5309 -16.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9060 -16.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2233 -15.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8383 -16.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2809 -17.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5986 -16.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5833 -18.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1730 -18.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5506 -15.1933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3050 -18.4237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9736 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2809 -16.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7940 -14.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9634 -18.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6661 -17.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0711 -15.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6612 -18.4287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3583 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3738 -18.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6404 -15.1831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.3482 -13.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9276 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2097 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4919 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7740 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0612 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7740 -16.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3434 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9127 -16.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -13.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 -15.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 -14.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -15.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -15.1692 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -13.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 -16.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 -15.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -11.7608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 -11.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -10.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6338 -11.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6701 -12.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.7671 -11.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9996 -12.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3658 -12.8325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1058 -10.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 -12.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -12.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3608 -13.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1108 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 -10.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -8.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 -8.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -9.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9319 -7.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2233 -18.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -18.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7729 -15.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8806 -16.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3050 -19.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3056 -14.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 3 1 0 0 0 0
1 4 1 0 0 0 0
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3 7 1 0 0 0 0
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3 9 1 6 0 0 0
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5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 1 0 0 0
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11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 6 0 0 0
15 19 1 0 0 0 0
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19 22 1 0 0 0 0
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23 25 1 1 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
39 41 1 0 0 0 0
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39 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
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50 53 1 0 0 0 0
54 53 1 1 0 0 0
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55 57 1 0 0 0 0
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61 63 1 0 0 0 0
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66 68 2 0 0 0 0
66 69 1 0 0 0 0
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7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 16 1 0 0 0 0
21 23 1 0 0 0 0
57 59 1 0 0 0 0
68 70 1 0 0 0 0
72 73 1 0 0 0 0
1 75 1 1 0 0 0
5 76 1 1 0 0 0
7 77 1 1 0 0 0
2 78 1 6 0 0 0
16 79 1 6 0 0 0
15 80 1 1 0 0 0
M END
3D MOL for #<Metabolite:0x00007f1240d95d10>HMDB0006292
RDKit 3D
Chenodeoxycholoyl-CoA
149155 0 0 0 0 0 0 0 0999 V2000
-8.0627 2.9991 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 2.3692 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1515 1.8286 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2313 0.8539 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 0.2000 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 0.6353 -3.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 -1.2570 -1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -2.2802 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 -1.6844 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -1.3944 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -0.8896 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -0.7318 -2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -0.6024 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2402 -1.0746 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 -0.5883 -1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.0741 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.1115 -3.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 0.5628 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 1.1648 -2.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -0.5471 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2047 -1.4611 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 -1.3401 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4927 0.1439 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 1.0689 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9977 1.8652 -0.2946 P 0 0 0 0 0 5 0 0 0 0 0 0
9.8900 1.2605 -1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.6401 1.8038 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4659 0.3468 2.0085 P 0 0 0 0 0 5 0 0 0 0 0 0
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9.0398 0.6842 3.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9026 -0.5171 1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5822 -0.3803 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8647 -1.2068 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6023 -1.1119 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9423 -1.1203 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7639 -0.5761 -1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9078 -1.0635 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7648 -0.3036 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1903 0.6950 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0524 1.7563 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6973 1.9251 -3.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2640 2.5961 -1.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6361 2.4126 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7992 1.3837 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5566 0.5225 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9345 -0.2360 1.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0862 -0.3734 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7335 -0.8631 1.9549 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1578 -2.0533 2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8495 -2.1782 4.1611 P 0 0 0 0 0 5 0 0 0 0 0 0
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15.2603 -2.6651 5.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3688 1.2360 0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.0910 0.2016 1.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
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-12.3928 0.3278 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.8136 2.6962 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8060 0.1123 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1860 0.8971 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2394 -2.2138 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7817 3.6994 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8908 0.7874 4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7907 0.6814 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
36 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
2 55 1 0
55 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 1 0
63 64 1 1
60 65 1 0
65 66 1 1
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
49 34 1 0
63 55 1 0
72 65 1 0
46 37 1 0
63 58 1 0
46 40 1 0
74 59 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 1
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
9 87 1 0
10 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
18 94 1 0
19 95 1 0
21 96 1 0
21 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
22101 1 0
23102 1 0
23103 1 0
27104 1 0
31105 1 0
33106 1 0
33107 1 0
34108 1 1
36109 1 1
38110 1 0
42111 1 0
42112 1 0
44113 1 0
47114 1 6
48115 1 0
49116 1 1
53117 1 0
54118 1 0
55119 1 6
56120 1 0
56121 1 0
57122 1 0
57123 1 0
58124 1 6
59125 1 1
60126 1 6
61127 1 0
61128 1 0
62129 1 0
62130 1 0
64131 1 0
64132 1 0
64133 1 0
66134 1 0
66135 1 0
66136 1 0
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 1
70142 1 0
71143 1 0
71144 1 0
72145 1 1
73146 1 0
73147 1 0
74148 1 1
75149 1 0
M END
3D SDF for #<Metabolite:0x00007f1240d95d10>
Mrv0541 02231220372D
80 86 0 0 1 0 999 V2000
17.2622 -17.2205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8806 -17.5996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2233 -16.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8333 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -17.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8959 -18.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5309 -16.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9060 -16.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2233 -15.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8383 -16.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2809 -17.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5986 -16.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5833 -18.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1730 -18.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5506 -15.1933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3050 -18.4237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9736 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2809 -16.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7940 -14.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9634 -18.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6661 -17.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0711 -15.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6612 -18.4287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3583 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3738 -18.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6404 -15.1831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.3482 -13.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9276 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2097 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4919 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7740 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0612 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7740 -16.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3434 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9127 -16.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -13.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 -15.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 -14.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -15.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -15.1692 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -13.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 -16.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 -15.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -11.7608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 -11.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -10.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 -11.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 -11.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4072 -11.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6701 -12.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0796 -10.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5142 -12.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2454 -12.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7671 -11.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9996 -12.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3658 -12.8325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1058 -10.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 -12.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -12.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3608 -13.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1108 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6600 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 -10.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -8.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 -8.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -9.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9319 -7.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2233 -18.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -18.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7729 -15.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8806 -16.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3050 -19.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3056 -14.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 6 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 1 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 6 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 1 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 48 2 0 0 0 0
46 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 52 2 0 0 0 0
50 53 1 0 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 6 0 0 0
56 59 1 0 0 0 0
57 60 1 6 0 0 0
58 61 1 0 0 0 0
59 62 1 1 0 0 0
61 63 1 0 0 0 0
61 64 1 0 0 0 0
61 65 2 0 0 0 0
62 66 1 0 0 0 0
62 67 1 0 0 0 0
66 68 2 0 0 0 0
66 69 1 0 0 0 0
67 70 2 0 0 0 0
68 71 1 0 0 0 0
69 72 2 0 0 0 0
71 73 2 0 0 0 0
71 74 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 16 1 0 0 0 0
21 23 1 0 0 0 0
57 59 1 0 0 0 0
68 70 1 0 0 0 0
72 73 1 0 0 0 0
1 75 1 1 0 0 0
5 76 1 1 0 0 0
7 77 1 1 0 0 0
2 78 1 6 0 0 0
16 79 1 6 0 0 0
15 80 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0047949
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1
> <INCHI_KEY>
IIWDDMINEZBCTG-POZCYTSJSA-N
> <FORMULA>
C45H74N7O19P3S
> <MOLECULAR_WEIGHT>
1142.091
> <EXACT_MASS>
1141.397303447
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
113.69076317934608
> <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-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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>
1.22
> <JCHEM_LOGP>
-3.038559631966352
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
404.0899999999999
> <JCHEM_REFRACTIVITY>
268.8381000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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:0x00007f1240d95d10>HMDB0006292
RDKit 3D
Chenodeoxycholoyl-CoA
149155 0 0 0 0 0 0 0 0999 V2000
-8.0627 2.9991 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 2.3692 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1515 1.8286 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2313 0.8539 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 0.2000 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 0.6353 -3.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 -1.2570 -1.2906 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -2.2802 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 -1.6844 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -1.3944 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 -0.8896 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -0.7318 -2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -0.6024 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2402 -1.0746 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 -0.5883 -1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.0741 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.1115 -3.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 0.5628 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 1.1648 -2.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -0.5471 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2047 -1.4611 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 -1.3401 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4927 0.1439 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 1.0689 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9977 1.8652 -0.2946 P 0 0 0 0 0 5 0 0 0 0 0 0
9.8900 1.2605 -1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 3.5229 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6401 1.8038 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4659 0.3468 2.0085 P 0 0 0 0 0 5 0 0 0 0 0 0
8.3459 -0.4839 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0398 0.6842 3.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9026 -0.5171 1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5822 -0.3803 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8647 -1.2068 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6023 -1.1119 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9423 -1.1203 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7639 -0.5761 -1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9078 -1.0635 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7648 -0.3036 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1903 0.6950 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0524 1.7563 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6973 1.9251 -3.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2640 2.5961 -1.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6361 2.4126 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7992 1.3837 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5566 0.5225 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9345 -0.2360 1.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0862 -0.3734 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7335 -0.8631 1.9549 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1578 -2.0533 2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8495 -2.1782 4.1611 P 0 0 0 0 0 5 0 0 0 0 0 0
13.2619 -0.9461 4.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2603 -2.6651 5.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7413 -3.4358 4.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3688 1.2360 0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7821 0.6582 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0007 0.2115 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0910 0.2016 1.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4778 0.0722 1.7498 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3928 0.3278 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1373 1.7135 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7237 1.7638 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7808 1.5669 0.6012 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8136 2.6962 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8060 0.1123 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1860 0.8971 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7521 0.5637 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1375 -0.0043 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0536 -1.5122 -0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4702 -1.8273 -1.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6445 -1.9785 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0028 -1.3522 1.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7448 -2.1083 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6747 -1.3331 2.2314 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4973 -2.1130 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6139 3.9510 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2021 3.2960 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6199 2.2495 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4257 3.1424 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 1.4966 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 2.7382 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9641 0.0360 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5964 1.3883 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -3.2656 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 -2.6493 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 -0.7606 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -2.3986 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -1.5222 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -1.0444 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 0.5323 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -2.2138 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -0.8125 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 -1.3232 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 1.2654 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 2.1209 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -0.8994 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 -1.9167 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -2.2636 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 -2.0099 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -2.0067 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 -0.6706 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2583 -0.6369 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6642 0.7144 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7817 3.6994 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8908 0.7874 4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7907 0.6814 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 -0.8248 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5033 -2.2757 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2155 -2.1434 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4072 -1.9491 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7347 1.9289 -3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1413 2.0595 -4.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8432 3.1136 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6637 0.7960 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8135 -0.5541 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2847 -0.1690 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0538 -2.1240 4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7752 -3.7159 5.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5085 0.4110 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1261 -0.1905 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3149 1.4881 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2471 0.9454 3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7900 -0.7444 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9365 -0.5462 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6996 0.7279 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0869 -0.3765 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8962 1.8980 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2408 2.4326 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5962 0.9787 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6262 2.7465 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8348 2.8783 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5723 2.5810 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0662 3.6355 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4589 1.6909 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1516 1.4603 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4135 0.2266 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8023 1.6580 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3543 0.2649 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7728 0.4639 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5935 0.2182 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7504 -2.0063 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9549 -1.3005 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0596 -1.7059 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6760 -3.0895 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7434 -1.4903 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3708 -2.6182 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0269 -2.9632 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8944 -1.3846 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6859 -2.9786 2.5786 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 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
36 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
2 55 1 0
55 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 1 0
63 64 1 1
60 65 1 0
65 66 1 1
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
49 34 1 0
63 55 1 0
72 65 1 0
46 37 1 0
63 58 1 0
46 40 1 0
74 59 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 1
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
9 87 1 0
10 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
18 94 1 0
19 95 1 0
21 96 1 0
21 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
22101 1 0
23102 1 0
23103 1 0
27104 1 0
31105 1 0
33106 1 0
33107 1 0
34108 1 1
36109 1 1
38110 1 0
42111 1 0
42112 1 0
44113 1 0
47114 1 6
48115 1 0
49116 1 1
53117 1 0
54118 1 0
55119 1 6
56120 1 0
56121 1 0
57122 1 0
57123 1 0
58124 1 6
59125 1 1
60126 1 6
61127 1 0
61128 1 0
62129 1 0
62130 1 0
64131 1 0
64132 1 0
64133 1 0
66134 1 0
66135 1 0
66136 1 0
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 1
70142 1 0
71143 1 0
71144 1 0
72145 1 1
73146 1 0
73147 1 0
74148 1 1
75149 1 0
M END
PDB for #<Metabolite:0x00007f1240d95d10>HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 C UNK 0 32.223 -32.145 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 33.377 -32.853 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 32.150 -30.673 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 29.555 -32.173 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 34.708 -32.164 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.406 -34.372 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 30.858 -29.909 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 33.425 -29.927 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 32.150 -29.116 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 29.565 -30.654 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 35.991 -32.909 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 34.717 -30.673 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 34.689 -35.136 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 32.056 -35.136 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 30.894 -28.361 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 36.036 -34.391 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 37.284 -32.173 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 35.991 -31.362 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 29.482 -27.587 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 37.265 -35.155 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 38.577 -32.919 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 28.133 -28.351 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 38.568 -34.400 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.802 -27.568 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 39.898 -35.183 0.000 0.00 0.00 O+0 HETATM 26 S UNK 0 25.462 -28.342 0.000 0.00 0.00 S+0 HETATM 27 O UNK 0 26.783 -26.124 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 24.132 -27.568 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.791 -28.342 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 21.452 -27.568 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 20.111 -28.342 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.781 -27.568 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 20.111 -29.880 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 17.441 -28.342 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 16.101 -27.568 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 14.761 -28.342 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.430 -27.568 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 14.770 -29.890 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 12.090 -28.342 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 13.430 -26.021 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 10.750 -27.568 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.072 -29.710 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.117 -26.747 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 9.420 -28.342 0.000 0.00 0.00 O+0 HETATM 45 P UNK 0 7.816 -28.316 0.000 0.00 0.00 P+0 HETATM 46 O UNK 0 7.806 -25.219 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 7.787 -30.147 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 6.259 -28.287 0.000 0.00 0.00 O+0 HETATM 49 P UNK 0 7.806 -21.953 0.000 0.00 0.00 P+0 HETATM 50 O UNK 0 10.269 -21.925 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 7.816 -20.387 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.249 -21.925 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 12.383 -20.925 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.827 -21.378 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 14.318 -22.850 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 15.082 -20.481 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 15.893 -22.850 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 13.525 -23.963 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 16.365 -21.406 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 16.799 -24.105 0.000 0.00 0.00 O+0 HETATM 61 P UNK 0 11.883 -23.954 0.000 0.00 0.00 P+0 HETATM 62 N UNK 0 16.997 -18.717 0.000 0.00 0.00 N+0 HETATM 63 O UNK 0 11.815 -22.482 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.373 -23.992 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 11.873 -25.502 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 14.299 -18.717 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 17.007 -17.160 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.299 -17.160 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 12.949 -19.510 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 15.657 -16.367 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 12.949 -16.386 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.609 -18.717 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 11.609 -17.160 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 12.940 -14.839 0.000 0.00 0.00 N+0 HETATM 75 H UNK 0 32.150 -33.683 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 34.708 -33.702 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 29.443 -29.092 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 33.377 -31.219 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 36.036 -36.025 0.000 0.00 0.00 H+0 HETATM 80 C UNK 0 32.304 -27.548 0.000 0.00 0.00 C+0 CONECT 1 2 3 4 75 CONECT 2 1 5 6 78 CONECT 3 1 7 8 9 CONECT 4 1 10 CONECT 5 2 11 12 76 CONECT 6 2 13 14 CONECT 7 3 15 10 77 CONECT 8 3 12 CONECT 9 3 CONECT 10 4 7 CONECT 11 5 16 17 18 CONECT 12 5 8 CONECT 13 6 16 CONECT 14 6 CONECT 15 7 19 80 CONECT 16 11 20 13 79 CONECT 17 11 21 CONECT 18 11 CONECT 19 15 22 CONECT 20 16 23 CONECT 21 17 23 CONECT 22 19 24 CONECT 23 20 25 21 CONECT 24 22 26 27 CONECT 25 23 CONECT 26 24 28 CONECT 27 24 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 34 CONECT 33 31 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 39 40 CONECT 38 36 CONECT 39 37 41 42 43 CONECT 40 37 CONECT 41 39 44 CONECT 42 39 CONECT 43 39 CONECT 44 41 45 CONECT 45 44 46 47 48 CONECT 46 45 49 CONECT 47 45 CONECT 48 45 CONECT 49 46 50 51 52 CONECT 50 49 53 CONECT 51 49 CONECT 52 49 CONECT 53 50 54 CONECT 54 53 55 56 CONECT 55 54 57 58 CONECT 56 54 59 CONECT 57 55 60 59 CONECT 58 55 61 CONECT 59 56 62 57 CONECT 60 57 CONECT 61 58 63 64 65 CONECT 62 59 66 67 CONECT 63 61 CONECT 64 61 CONECT 65 61 CONECT 66 62 68 69 CONECT 67 62 70 CONECT 68 66 71 70 CONECT 69 66 72 CONECT 70 67 68 CONECT 71 68 73 74 CONECT 72 69 73 CONECT 73 71 72 CONECT 74 71 CONECT 75 1 CONECT 76 5 CONECT 77 7 CONECT 78 2 CONECT 79 16 CONECT 80 15 MASTER 0 0 0 0 0 0 0 0 80 0 172 0 END 3D PDB for #<Metabolite:0x00007f1240d95d10>COMPND HMDB0006292 HETATM 1 C1 UNL 1 -8.063 2.999 -1.588 1.00 0.00 C HETATM 2 C2 UNL 1 -7.561 2.369 -0.338 1.00 0.00 C HETATM 3 C3 UNL 1 -6.152 1.829 -0.664 1.00 0.00 C HETATM 4 C4 UNL 1 -6.231 0.854 -1.784 1.00 0.00 C HETATM 5 C5 UNL 1 -4.968 0.200 -2.184 1.00 0.00 C HETATM 6 O1 UNL 1 -4.297 0.635 -3.078 1.00 0.00 O HETATM 7 S1 UNL 1 -4.474 -1.257 -1.291 1.00 0.00 S HETATM 8 C6 UNL 1 -3.288 -2.280 -2.117 1.00 0.00 C HETATM 9 C7 UNL 1 -1.956 -1.684 -2.301 1.00 0.00 C HETATM 10 N1 UNL 1 -1.323 -1.394 -1.017 1.00 0.00 N HETATM 11 C8 UNL 1 0.018 -0.890 -1.111 1.00 0.00 C HETATM 12 O2 UNL 1 0.487 -0.732 -2.260 1.00 0.00 O HETATM 13 C9 UNL 1 0.779 -0.602 0.095 1.00 0.00 C HETATM 14 C10 UNL 1 2.240 -1.075 -0.058 1.00 0.00 C HETATM 15 N2 UNL 1 3.010 -0.588 -1.022 1.00 0.00 N HETATM 16 C11 UNL 1 3.822 -0.074 -2.057 1.00 0.00 C HETATM 17 O3 UNL 1 3.506 -0.111 -3.269 1.00 0.00 O HETATM 18 C12 UNL 1 5.150 0.563 -1.762 1.00 0.00 C HETATM 19 O4 UNL 1 5.634 1.165 -2.940 1.00 0.00 O HETATM 20 C13 UNL 1 6.158 -0.547 -1.466 1.00 0.00 C HETATM 21 C14 UNL 1 6.205 -1.461 -2.696 1.00 0.00 C HETATM 22 C15 UNL 1 5.743 -1.340 -0.289 1.00 0.00 C HETATM 23 C16 UNL 1 7.493 0.144 -1.337 1.00 0.00 C HETATM 24 O5 UNL 1 7.494 1.069 -0.326 1.00 0.00 O HETATM 25 P1 UNL 1 8.998 1.865 -0.295 1.00 0.00 P HETATM 26 O6 UNL 1 9.890 1.261 -1.364 1.00 0.00 O HETATM 27 O7 UNL 1 8.731 3.523 -0.673 1.00 0.00 O HETATM 28 O8 UNL 1 9.640 1.804 1.224 1.00 0.00 O HETATM 29 P2 UNL 1 9.466 0.347 2.008 1.00 0.00 P HETATM 30 O9 UNL 1 8.346 -0.484 1.448 1.00 0.00 O HETATM 31 O10 UNL 1 9.040 0.684 3.641 1.00 0.00 O HETATM 32 O11 UNL 1 10.903 -0.517 1.961 1.00 0.00 O HETATM 33 C17 UNL 1 11.582 -0.380 0.764 1.00 0.00 C HETATM 34 C18 UNL 1 12.865 -1.207 0.789 1.00 0.00 C HETATM 35 O12 UNL 1 13.602 -1.112 -0.361 1.00 0.00 O HETATM 36 C19 UNL 1 14.942 -1.120 -0.010 1.00 0.00 C HETATM 37 N3 UNL 1 15.764 -0.576 -1.038 1.00 0.00 N HETATM 38 C20 UNL 1 15.908 -1.063 -2.276 1.00 0.00 C HETATM 39 N4 UNL 1 16.765 -0.304 -2.995 1.00 0.00 N HETATM 40 C21 UNL 1 17.190 0.695 -2.225 1.00 0.00 C HETATM 41 C22 UNL 1 18.052 1.756 -2.403 1.00 0.00 C HETATM 42 N5 UNL 1 18.697 1.925 -3.649 1.00 0.00 N HETATM 43 N6 UNL 1 18.264 2.596 -1.396 1.00 0.00 N HETATM 44 C23 UNL 1 17.636 2.413 -0.197 1.00 0.00 C HETATM 45 N7 UNL 1 16.799 1.384 -0.020 1.00 0.00 N HETATM 46 C24 UNL 1 16.557 0.523 -0.988 1.00 0.00 C HETATM 47 C25 UNL 1 14.935 -0.236 1.240 1.00 0.00 C HETATM 48 O13 UNL 1 16.086 -0.373 1.997 1.00 0.00 O HETATM 49 C26 UNL 1 13.733 -0.863 1.955 1.00 0.00 C HETATM 50 O14 UNL 1 14.158 -2.053 2.527 1.00 0.00 O HETATM 51 P3 UNL 1 13.850 -2.178 4.161 1.00 0.00 P HETATM 52 O15 UNL 1 13.262 -0.946 4.774 1.00 0.00 O HETATM 53 O16 UNL 1 15.260 -2.665 5.003 1.00 0.00 O HETATM 54 O17 UNL 1 12.741 -3.436 4.398 1.00 0.00 O HETATM 55 C27 UNL 1 -8.369 1.236 0.158 1.00 0.00 C HETATM 56 C28 UNL 1 -7.782 0.658 1.453 1.00 0.00 C HETATM 57 C29 UNL 1 -9.001 0.211 2.283 1.00 0.00 C HETATM 58 C30 UNL 1 -10.091 0.202 1.243 1.00 0.00 C HETATM 59 C31 UNL 1 -11.478 0.072 1.750 1.00 0.00 C HETATM 60 C32 UNL 1 -12.393 0.328 0.571 1.00 0.00 C HETATM 61 C33 UNL 1 -12.137 1.714 -0.001 1.00 0.00 C HETATM 62 C34 UNL 1 -10.724 1.764 -0.522 1.00 0.00 C HETATM 63 C35 UNL 1 -9.781 1.567 0.601 1.00 0.00 C HETATM 64 C36 UNL 1 -9.814 2.696 1.574 1.00 0.00 C HETATM 65 C37 UNL 1 -13.806 0.112 0.962 1.00 0.00 C HETATM 66 C38 UNL 1 -14.186 0.897 2.212 1.00 0.00 C HETATM 67 C39 UNL 1 -14.752 0.564 -0.147 1.00 0.00 C HETATM 68 C40 UNL 1 -16.138 -0.004 0.026 1.00 0.00 C HETATM 69 C41 UNL 1 -16.054 -1.512 -0.140 1.00 0.00 C HETATM 70 O18 UNL 1 -16.470 -1.827 -1.445 1.00 0.00 O HETATM 71 C42 UNL 1 -14.644 -1.979 0.024 1.00 0.00 C HETATM 72 C43 UNL 1 -14.003 -1.352 1.275 1.00 0.00 C HETATM 73 C44 UNL 1 -12.745 -2.108 1.519 1.00 0.00 C HETATM 74 C45 UNL 1 -11.675 -1.333 2.231 1.00 0.00 C HETATM 75 O19 UNL 1 -10.497 -2.113 2.085 1.00 0.00 O HETATM 76 H1 UNL 1 -8.614 3.951 -1.448 1.00 0.00 H HETATM 77 H2 UNL 1 -7.202 3.296 -2.266 1.00 0.00 H HETATM 78 H3 UNL 1 -8.620 2.249 -2.196 1.00 0.00 H HETATM 79 H4 UNL 1 -7.426 3.142 0.442 1.00 0.00 H HETATM 80 H5 UNL 1 -5.606 1.497 0.212 1.00 0.00 H HETATM 81 H6 UNL 1 -5.604 2.738 -1.081 1.00 0.00 H HETATM 82 H7 UNL 1 -6.964 0.036 -1.663 1.00 0.00 H HETATM 83 H8 UNL 1 -6.596 1.388 -2.726 1.00 0.00 H HETATM 84 H9 UNL 1 -3.204 -3.266 -1.547 1.00 0.00 H HETATM 85 H10 UNL 1 -3.644 -2.649 -3.142 1.00 0.00 H HETATM 86 H11 UNL 1 -2.036 -0.761 -2.916 1.00 0.00 H HETATM 87 H12 UNL 1 -1.299 -2.399 -2.877 1.00 0.00 H HETATM 88 H13 UNL 1 -1.764 -1.522 -0.096 1.00 0.00 H HETATM 89 H14 UNL 1 0.369 -1.044 1.014 1.00 0.00 H HETATM 90 H15 UNL 1 0.835 0.532 0.204 1.00 0.00 H HETATM 91 H16 UNL 1 2.239 -2.214 0.055 1.00 0.00 H HETATM 92 H17 UNL 1 2.717 -0.812 0.984 1.00 0.00 H HETATM 93 H18 UNL 1 2.364 -1.323 -1.977 1.00 0.00 H HETATM 94 H19 UNL 1 5.093 1.265 -0.920 1.00 0.00 H HETATM 95 H20 UNL 1 5.390 2.121 -2.982 1.00 0.00 H HETATM 96 H21 UNL 1 5.898 -0.899 -3.575 1.00 0.00 H HETATM 97 H22 UNL 1 7.216 -1.917 -2.776 1.00 0.00 H HETATM 98 H23 UNL 1 5.489 -2.264 -2.516 1.00 0.00 H HETATM 99 H24 UNL 1 4.907 -2.010 -0.589 1.00 0.00 H HETATM 100 H25 UNL 1 6.546 -2.007 0.112 1.00 0.00 H HETATM 101 H26 UNL 1 5.431 -0.671 0.535 1.00 0.00 H HETATM 102 H27 UNL 1 8.258 -0.637 -1.291 1.00 0.00 H HETATM 103 H28 UNL 1 7.664 0.714 -2.304 1.00 0.00 H HETATM 104 H29 UNL 1 7.782 3.699 -0.477 1.00 0.00 H HETATM 105 H30 UNL 1 9.891 0.787 4.184 1.00 0.00 H HETATM 106 H31 UNL 1 11.791 0.681 0.540 1.00 0.00 H HETATM 107 H32 UNL 1 10.966 -0.825 -0.055 1.00 0.00 H HETATM 108 H33 UNL 1 12.503 -2.276 0.850 1.00 0.00 H HETATM 109 H34 UNL 1 15.216 -2.143 0.307 1.00 0.00 H HETATM 110 H35 UNL 1 15.407 -1.949 -2.651 1.00 0.00 H HETATM 111 H36 UNL 1 19.735 1.929 -3.778 1.00 0.00 H HETATM 112 H37 UNL 1 18.141 2.059 -4.514 1.00 0.00 H HETATM 113 H38 UNL 1 17.843 3.114 0.576 1.00 0.00 H HETATM 114 H39 UNL 1 14.664 0.796 1.012 1.00 0.00 H HETATM 115 H40 UNL 1 15.814 -0.554 2.942 1.00 0.00 H HETATM 116 H41 UNL 1 13.285 -0.169 2.671 1.00 0.00 H HETATM 117 H42 UNL 1 16.054 -2.124 4.726 1.00 0.00 H HETATM 118 H43 UNL 1 12.775 -3.716 5.353 1.00 0.00 H HETATM 119 H44 UNL 1 -8.508 0.411 -0.601 1.00 0.00 H HETATM 120 H45 UNL 1 -7.126 -0.190 1.240 1.00 0.00 H HETATM 121 H46 UNL 1 -7.315 1.488 2.011 1.00 0.00 H HETATM 122 H47 UNL 1 -9.247 0.945 3.053 1.00 0.00 H HETATM 123 H48 UNL 1 -8.790 -0.744 2.763 1.00 0.00 H HETATM 124 H49 UNL 1 -9.936 -0.546 0.462 1.00 0.00 H HETATM 125 H50 UNL 1 -11.700 0.728 2.623 1.00 0.00 H HETATM 126 H51 UNL 1 -12.087 -0.377 -0.238 1.00 0.00 H HETATM 127 H52 UNL 1 -12.896 1.898 -0.752 1.00 0.00 H HETATM 128 H53 UNL 1 -12.241 2.433 0.856 1.00 0.00 H HETATM 129 H54 UNL 1 -10.596 0.979 -1.300 1.00 0.00 H HETATM 130 H55 UNL 1 -10.626 2.746 -1.026 1.00 0.00 H HETATM 131 H56 UNL 1 -8.835 2.878 2.070 1.00 0.00 H HETATM 132 H57 UNL 1 -10.572 2.581 2.369 1.00 0.00 H HETATM 133 H58 UNL 1 -10.066 3.635 1.027 1.00 0.00 H HETATM 134 H59 UNL 1 -13.459 1.691 2.452 1.00 0.00 H HETATM 135 H60 UNL 1 -15.152 1.460 2.025 1.00 0.00 H HETATM 136 H61 UNL 1 -14.414 0.227 3.050 1.00 0.00 H HETATM 137 H62 UNL 1 -14.802 1.658 -0.100 1.00 0.00 H HETATM 138 H63 UNL 1 -14.354 0.265 -1.143 1.00 0.00 H HETATM 139 H64 UNL 1 -16.773 0.464 -0.756 1.00 0.00 H HETATM 140 H65 UNL 1 -16.594 0.218 0.992 1.00 0.00 H HETATM 141 H66 UNL 1 -16.750 -2.006 0.567 1.00 0.00 H HETATM 142 H67 UNL 1 -15.955 -1.300 -2.118 1.00 0.00 H HETATM 143 H68 UNL 1 -14.060 -1.706 -0.854 1.00 0.00 H HETATM 144 H69 UNL 1 -14.676 -3.089 0.106 1.00 0.00 H HETATM 145 H70 UNL 1 -14.743 -1.490 2.088 1.00 0.00 H HETATM 146 H71 UNL 1 -12.371 -2.618 0.579 1.00 0.00 H HETATM 147 H72 UNL 1 -13.027 -2.963 2.202 1.00 0.00 H HETATM 148 H73 UNL 1 -11.894 -1.385 3.320 1.00 0.00 H HETATM 149 H74 UNL 1 -10.686 -2.979 2.579 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 55 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 84 85 CONECT 9 10 86 87 CONECT 10 11 88 CONECT 11 12 12 13 CONECT 13 14 89 90 CONECT 14 15 91 92 CONECT 15 16 93 CONECT 16 17 17 18 CONECT 18 19 20 94 CONECT 19 95 CONECT 20 21 22 23 CONECT 21 96 97 98 CONECT 22 99 100 101 CONECT 23 24 102 103 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 104 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 105 CONECT 32 33 CONECT 33 34 106 107 CONECT 34 35 49 108 CONECT 35 36 CONECT 36 37 47 109 CONECT 37 38 46 CONECT 38 39 39 110 CONECT 39 40 CONECT 40 41 41 46 CONECT 41 42 43 CONECT 42 111 112 CONECT 43 44 44 CONECT 44 45 113 CONECT 45 46 46 CONECT 47 48 49 114 CONECT 48 115 CONECT 49 50 116 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 117 CONECT 54 118 CONECT 55 56 63 119 CONECT 56 57 120 121 CONECT 57 58 122 123 CONECT 58 59 63 124 CONECT 59 60 74 125 CONECT 60 61 65 126 CONECT 61 62 127 128 CONECT 62 63 129 130 CONECT 63 64 CONECT 64 131 132 133 CONECT 65 66 67 72 CONECT 66 134 135 136 CONECT 67 68 137 138 CONECT 68 69 139 140 CONECT 69 70 71 141 CONECT 70 142 CONECT 71 72 143 144 CONECT 72 73 145 CONECT 73 74 146 147 CONECT 74 75 148 CONECT 75 149 END SMILES for #<Metabolite:0x00007f1240d95d10>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N INCHI for #<Metabolite:0x00007f1240d95d10>InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1 3D Structure for #<Metabolite:0x00007f1240d95d10> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C45H74N7O19P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1142.091 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1141.397303447 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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 | 60731-52-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IIWDDMINEZBCTG-POZCYTSJSA-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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Gas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chromatographic Retention Times and Retention Indices | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Times | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Indices | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chromatographic Retention Times and Retention Indices | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Times | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Retention Indices | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Microbial Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Other Exposures |
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006292 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB023880 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10128154 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C05337 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11953854 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 89422 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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