Showing metabocard for TG(12:0/15:0/15:0) (MMDBc0047347)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-11-19 15:20:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-09-01 01:44:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MiMeDB ID | MMDBc0047347 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | TG(12:0/15:0/15:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | TG(12:0/15:0/15:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(12:0/15:0/15:0) is made up of one dodecanoyl(R1), one pentadecanoyl(R2), and one pentadecanoyl(R3). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x000055b76e00a1b0>1-dodecanoyl-2,3-dipentadecanoyl-sn-glycerol TG(12:0/15:0/15:0) Mrv1652303062005592D 52 51 0 0 1 0 999 V2000 24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8331 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 6 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 5 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x000055b76e00a1b0>HMDB0095405 RDKit 3D TG(12:0/15:0/15:0) 137136 0 0 0 0 0 0 0 0999 V2000 7.3367 -0.3121 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6477 -0.2121 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 0.0864 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5429 1.3730 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3348 2.5354 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 3.8640 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 3.9165 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 5.2565 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 5.5632 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 6.9153 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 7.1253 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 6.1751 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 6.5452 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 5.8022 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 4.3421 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 3.8115 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 3.5426 1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1991 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 1.3023 2.3351 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8373 1.3809 3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 1.2673 3.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 0.2023 3.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -0.8040 2.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 0.1661 3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 0.3538 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 0.3196 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 0.5119 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 0.4936 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5657 -0.5864 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6424 -1.9477 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5949 -2.9641 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -2.7839 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4297 -2.5401 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 -2.3557 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 1.4590 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.4036 1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -0.6880 1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.5253 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 0.6369 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -0.5350 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -0.3771 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -1.5738 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -1.8276 -2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -3.0492 -3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -3.3636 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -3.6574 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -4.8491 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -6.1000 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -7.2350 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -6.9717 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -6.7804 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 0.7212 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -0.9293 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 -0.7017 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 0.5565 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1712 -1.2003 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6503 -0.7272 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 0.0525 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 1.2475 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 1.5113 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7298 2.4275 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2459 2.6248 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 4.0259 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 4.6466 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 3.7128 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 3.0898 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 6.0277 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 5.3329 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 4.7607 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 5.4774 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 7.0400 3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 7.6833 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 6.9311 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 8.1830 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 5.1578 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 6.3682 3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 6.4914 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 7.6275 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 5.9321 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 6.2544 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 1.8795 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 1.8679 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 0.2553 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 0.4922 4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 2.2630 4.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -0.8274 3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 0.9375 4.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -0.4853 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 1.2958 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9277 1.2058 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 -0.5716 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 1.6165 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7664 -0.0401 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0203 0.6486 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1274 1.5218 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4888 -0.6759 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6655 -0.1788 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0287 -1.9418 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5921 -2.4747 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0045 -4.0009 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3924 -3.1599 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 -2.1667 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 -3.8426 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9396 -3.4057 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1091 -1.6644 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -3.2814 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 -1.5395 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -2.0798 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 1.4907 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -0.3350 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.5476 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 0.7951 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.4736 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -0.6414 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.2577 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 0.5202 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.4397 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -1.4595 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.0522 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.9397 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.7662 -4.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -3.9026 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -4.1960 -4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -2.4504 -3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -2.8180 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.9467 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -5.0142 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -4.5771 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -6.3522 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -6.0052 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -8.1814 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -7.3785 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -6.1478 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -7.8917 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -6.6905 -3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -5.8423 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -7.6209 -3.2709 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 7 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 19 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 18 81 1 0 18 82 1 0 19 83 1 6 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END 3D SDF for #<Metabolite:0x000055b76e00a1b0>1-dodecanoyl-2,3-dipentadecanoyl-sn-glycerol TG(12:0/15:0/15:0) Mrv1652303062005592D 52 51 0 0 1 0 999 V2000 24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8331 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 6 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 5 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > <DATABASE_ID> MMDBc0047347 > <DATABASE_NAME> MIME > <SMILES> [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C45H86O6/c1-4-7-10-13-16-19-21-23-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-24-22-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1 > <INCHI_KEY> UUJVRZNDSMCLIU-WBCKFURZSA-N > <FORMULA> C45H86O6 > <MOLECULAR_WEIGHT> 723.177 > <EXACT_MASS> 722.642440489 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 137 > <JCHEM_AVERAGE_POLARIZABILITY> 96.32079947555913 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-(dodecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl pentadecanoate > <ALOGPS_LOGP> 10.32 > <JCHEM_LOGP> 16.256735694333337 > <ALOGPS_LOGS> -7.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366662 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 213.68430000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 44 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.31e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-(dodecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl pentadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for #<Metabolite:0x000055b76e00a1b0>HMDB0095405 RDKit 3D TG(12:0/15:0/15:0) 137136 0 0 0 0 0 0 0 0999 V2000 7.3367 -0.3121 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6477 -0.2121 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 0.0864 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5429 1.3730 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3348 2.5354 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 3.8640 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 3.9165 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 5.2565 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 5.5632 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 6.9153 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 7.1253 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 6.1751 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 6.5452 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 5.8022 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 4.3421 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 3.8115 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 3.5426 1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1991 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 1.3023 2.3351 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8373 1.3809 3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 1.2673 3.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 0.2023 3.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -0.8040 2.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 0.1661 3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 0.3538 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 0.3196 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 0.5119 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 0.4936 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5657 -0.5864 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6424 -1.9477 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5949 -2.9641 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -2.7839 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4297 -2.5401 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 -2.3557 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 1.4590 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.4036 1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -0.6880 1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.5253 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 0.6369 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -0.5350 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -0.3771 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -1.5738 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -1.8276 -2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -3.0492 -3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -3.3636 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -3.6574 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -4.8491 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -6.1000 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -7.2350 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -6.9717 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -6.7804 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 0.7212 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 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-2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 0.5202 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.4397 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -1.4595 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.0522 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.9397 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.7662 -4.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -3.9026 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -4.1960 -4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -2.4504 -3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -2.8180 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.9467 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -5.0142 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -4.5771 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -6.3522 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -6.0052 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -8.1814 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -7.3785 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -6.1478 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -7.8917 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -6.6905 -3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -5.8423 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -7.6209 -3.2709 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 7 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 19 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 18 81 1 0 18 82 1 0 19 83 1 6 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END PDB for #<Metabolite:0x000055b76e00a1b0>HEADER PROTEIN 06-MAR-20 NONE TITLE NULL COMPND MOLECULE: 1-dodecanoyl-2,3-dipentadecanoyl-sn-glycerol TG(12 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAR-20 0 HETATM 1 C UNK 0 45.069 -12.096 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.275 -13.132 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.481 -12.097 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 45.069 -10.025 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 39.686 -13.132 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 41.875 -15.204 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 44.685 -15.230 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 43.736 -9.255 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 43.736 -7.815 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 42.402 -10.026 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 41.069 -9.255 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 39.736 -10.026 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 38.403 -9.255 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 37.070 -10.026 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 35.737 -9.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 34.404 -10.026 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 33.071 -9.255 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.738 -10.026 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.405 -9.255 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.072 -10.026 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 40.541 -15.974 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 40.541 -17.415 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 39.208 -15.203 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 37.875 -15.974 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 36.542 -15.203 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 35.209 -15.974 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 33.876 -15.203 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 32.543 -15.974 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 31.210 -15.203 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.877 -15.974 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 28.544 -15.203 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.211 -15.974 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.878 -15.203 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.545 -15.974 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.211 -15.203 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.878 -15.974 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.353 -12.362 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 38.353 -10.922 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 37.020 -13.133 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 35.687 -12.362 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 34.354 -13.133 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 33.021 -12.362 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 31.688 -13.133 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 30.355 -12.362 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.021 -13.133 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 27.688 -12.362 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 26.355 -13.133 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.022 -12.362 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 23.689 -13.133 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.356 -12.362 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.023 -13.133 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.690 -12.362 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 8 CONECT 5 3 37 CONECT 6 2 21 CONECT 7 2 CONECT 8 4 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 CONECT 21 6 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 CONECT 37 5 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 MASTER 0 0 0 0 0 0 0 0 52 0 102 0 END 3D PDB for #<Metabolite:0x000055b76e00a1b0>COMPND HMDB0095405 HETATM 1 C1 UNL 1 7.337 -0.312 -0.504 1.00 0.00 C HETATM 2 C2 UNL 1 8.648 -0.212 0.278 1.00 0.00 C HETATM 3 C3 UNL 1 8.306 0.086 1.709 1.00 0.00 C HETATM 4 C4 UNL 1 7.543 1.373 1.888 1.00 0.00 C HETATM 5 C5 UNL 1 8.335 2.535 1.389 1.00 0.00 C HETATM 6 C6 UNL 1 7.612 3.864 1.548 1.00 0.00 C HETATM 7 C7 UNL 1 6.317 3.916 0.809 1.00 0.00 C HETATM 8 C8 UNL 1 5.662 5.256 0.970 1.00 0.00 C HETATM 9 C9 UNL 1 5.346 5.563 2.392 1.00 0.00 C HETATM 10 C10 UNL 1 4.714 6.915 2.574 1.00 0.00 C HETATM 11 C11 UNL 1 3.429 7.125 1.865 1.00 0.00 C HETATM 12 C12 UNL 1 2.314 6.175 2.303 1.00 0.00 C HETATM 13 C13 UNL 1 1.112 6.545 1.497 1.00 0.00 C HETATM 14 C14 UNL 1 -0.130 5.802 1.745 1.00 0.00 C HETATM 15 C15 UNL 1 -0.101 4.342 1.520 1.00 0.00 C HETATM 16 O1 UNL 1 0.966 3.811 1.162 1.00 0.00 O HETATM 17 O2 UNL 1 -1.197 3.543 1.686 1.00 0.00 O HETATM 18 C16 UNL 1 -1.244 2.199 1.502 1.00 0.00 C HETATM 19 C17 UNL 1 -0.406 1.302 2.335 1.00 0.00 C HETATM 20 C18 UNL 1 -0.837 1.381 3.797 1.00 0.00 C HETATM 21 O3 UNL 1 -2.230 1.267 3.873 1.00 0.00 O HETATM 22 C19 UNL 1 -2.993 0.202 3.470 1.00 0.00 C HETATM 23 O4 UNL 1 -2.434 -0.804 2.978 1.00 0.00 O HETATM 24 C20 UNL 1 -4.476 0.166 3.582 1.00 0.00 C HETATM 25 C21 UNL 1 -5.131 0.354 2.228 1.00 0.00 C HETATM 26 C22 UNL 1 -6.639 0.320 2.336 1.00 0.00 C HETATM 27 C23 UNL 1 -7.271 0.512 0.974 1.00 0.00 C HETATM 28 C24 UNL 1 -8.732 0.494 0.963 1.00 0.00 C HETATM 29 C25 UNL 1 -9.566 -0.586 1.438 1.00 0.00 C HETATM 30 C26 UNL 1 -9.642 -1.948 0.952 1.00 0.00 C HETATM 31 C27 UNL 1 -8.595 -2.964 1.055 1.00 0.00 C HETATM 32 C28 UNL 1 -7.277 -2.784 0.406 1.00 0.00 C HETATM 33 C29 UNL 1 -7.430 -2.540 -1.087 1.00 0.00 C HETATM 34 C30 UNL 1 -6.112 -2.356 -1.779 1.00 0.00 C HETATM 35 O5 UNL 1 0.985 1.459 2.215 1.00 0.00 O HETATM 36 C31 UNL 1 1.777 0.404 1.819 1.00 0.00 C HETATM 37 O6 UNL 1 1.199 -0.688 1.583 1.00 0.00 O HETATM 38 C32 UNL 1 3.261 0.525 1.669 1.00 0.00 C HETATM 39 C33 UNL 1 3.559 0.637 0.199 1.00 0.00 C HETATM 40 C34 UNL 1 3.126 -0.535 -0.617 1.00 0.00 C HETATM 41 C35 UNL 1 3.459 -0.377 -2.084 1.00 0.00 C HETATM 42 C36 UNL 1 3.022 -1.574 -2.871 1.00 0.00 C HETATM 43 C37 UNL 1 1.547 -1.828 -2.783 1.00 0.00 C HETATM 44 C38 UNL 1 1.195 -3.049 -3.616 1.00 0.00 C HETATM 45 C39 UNL 1 -0.277 -3.364 -3.564 1.00 0.00 C HETATM 46 C40 UNL 1 -0.745 -3.657 -2.158 1.00 0.00 C HETATM 47 C41 UNL 1 -0.022 -4.849 -1.565 1.00 0.00 C HETATM 48 C42 UNL 1 -0.238 -6.100 -2.366 1.00 0.00 C HETATM 49 C43 UNL 1 0.506 -7.235 -1.715 1.00 0.00 C HETATM 50 C44 UNL 1 2.004 -6.972 -1.636 1.00 0.00 C HETATM 51 C45 UNL 1 2.607 -6.780 -3.010 1.00 0.00 C HETATM 52 H1 UNL 1 6.959 0.721 -0.621 1.00 0.00 H HETATM 53 H2 UNL 1 6.614 -0.929 0.038 1.00 0.00 H HETATM 54 H3 UNL 1 7.527 -0.702 -1.530 1.00 0.00 H HETATM 55 H4 UNL 1 9.262 0.556 -0.192 1.00 0.00 H HETATM 56 H5 UNL 1 9.171 -1.200 0.254 1.00 0.00 H HETATM 57 H6 UNL 1 7.650 -0.727 2.113 1.00 0.00 H HETATM 58 H7 UNL 1 9.236 0.053 2.316 1.00 0.00 H HETATM 59 H8 UNL 1 6.572 1.247 1.386 1.00 0.00 H HETATM 60 H9 UNL 1 7.427 1.511 2.994 1.00 0.00 H HETATM 61 H10 UNL 1 8.730 2.427 0.361 1.00 0.00 H HETATM 62 H11 UNL 1 9.246 2.625 2.040 1.00 0.00 H HETATM 63 H12 UNL 1 7.508 4.026 2.642 1.00 0.00 H HETATM 64 H13 UNL 1 8.282 4.647 1.141 1.00 0.00 H HETATM 65 H14 UNL 1 6.553 3.713 -0.266 1.00 0.00 H HETATM 66 H15 UNL 1 5.626 3.090 1.102 1.00 0.00 H HETATM 67 H16 UNL 1 6.348 6.028 0.517 1.00 0.00 H HETATM 68 H17 UNL 1 4.740 5.333 0.331 1.00 0.00 H HETATM 69 H18 UNL 1 4.654 4.761 2.775 1.00 0.00 H HETATM 70 H19 UNL 1 6.245 5.477 3.031 1.00 0.00 H HETATM 71 H20 UNL 1 4.600 7.040 3.690 1.00 0.00 H HETATM 72 H21 UNL 1 5.487 7.683 2.292 1.00 0.00 H HETATM 73 H22 UNL 1 3.582 6.931 0.778 1.00 0.00 H HETATM 74 H23 UNL 1 3.077 8.183 1.908 1.00 0.00 H HETATM 75 H24 UNL 1 2.687 5.158 2.161 1.00 0.00 H HETATM 76 H25 UNL 1 2.163 6.368 3.383 1.00 0.00 H HETATM 77 H26 UNL 1 1.368 6.491 0.416 1.00 0.00 H HETATM 78 H27 UNL 1 0.904 7.627 1.739 1.00 0.00 H HETATM 79 H28 UNL 1 -0.496 5.932 2.802 1.00 0.00 H HETATM 80 H29 UNL 1 -0.927 6.254 1.086 1.00 0.00 H HETATM 81 H30 UNL 1 -1.087 1.880 0.435 1.00 0.00 H HETATM 82 H31 UNL 1 -2.319 1.868 1.686 1.00 0.00 H HETATM 83 H32 UNL 1 -0.648 0.255 2.035 1.00 0.00 H HETATM 84 H33 UNL 1 -0.426 0.492 4.362 1.00 0.00 H HETATM 85 H34 UNL 1 -0.452 2.263 4.317 1.00 0.00 H HETATM 86 H35 UNL 1 -4.747 -0.827 3.979 1.00 0.00 H HETATM 87 H36 UNL 1 -4.821 0.937 4.307 1.00 0.00 H HETATM 88 H37 UNL 1 -4.785 -0.485 1.577 1.00 0.00 H HETATM 89 H38 UNL 1 -4.805 1.296 1.762 1.00 0.00 H HETATM 90 H39 UNL 1 -6.928 1.206 2.973 1.00 0.00 H HETATM 91 H40 UNL 1 -6.999 -0.572 2.853 1.00 0.00 H HETATM 92 H41 UNL 1 -6.998 1.617 0.678 1.00 0.00 H HETATM 93 H42 UNL 1 -6.766 -0.040 0.193 1.00 0.00 H HETATM 94 H43 UNL 1 -9.020 0.649 -0.155 1.00 0.00 H HETATM 95 H44 UNL 1 -9.127 1.522 1.358 1.00 0.00 H HETATM 96 H45 UNL 1 -9.489 -0.676 2.602 1.00 0.00 H HETATM 97 H46 UNL 1 -10.665 -0.179 1.380 1.00 0.00 H HETATM 98 H47 UNL 1 -10.029 -1.942 -0.167 1.00 0.00 H HETATM 99 H48 UNL 1 -10.592 -2.475 1.406 1.00 0.00 H HETATM 100 H49 UNL 1 -9.005 -4.001 0.767 1.00 0.00 H HETATM 101 H50 UNL 1 -8.392 -3.160 2.180 1.00 0.00 H HETATM 102 H51 UNL 1 -6.577 -2.167 0.930 1.00 0.00 H HETATM 103 H52 UNL 1 -6.786 -3.843 0.494 1.00 0.00 H HETATM 104 H53 UNL 1 -7.940 -3.406 -1.544 1.00 0.00 H HETATM 105 H54 UNL 1 -8.109 -1.664 -1.203 1.00 0.00 H HETATM 106 H55 UNL 1 -5.792 -3.281 -2.326 1.00 0.00 H HETATM 107 H56 UNL 1 -6.244 -1.539 -2.523 1.00 0.00 H HETATM 108 H57 UNL 1 -5.289 -2.080 -1.102 1.00 0.00 H HETATM 109 H58 UNL 1 3.584 1.491 2.129 1.00 0.00 H HETATM 110 H59 UNL 1 3.798 -0.335 2.088 1.00 0.00 H HETATM 111 H60 UNL 1 3.094 1.548 -0.251 1.00 0.00 H HETATM 112 H61 UNL 1 4.660 0.795 0.035 1.00 0.00 H HETATM 113 H62 UNL 1 3.601 -1.474 -0.273 1.00 0.00 H HETATM 114 H63 UNL 1 2.023 -0.641 -0.541 1.00 0.00 H HETATM 115 H64 UNL 1 4.555 -0.258 -2.205 1.00 0.00 H HETATM 116 H65 UNL 1 2.995 0.520 -2.536 1.00 0.00 H HETATM 117 H66 UNL 1 3.612 -2.440 -2.506 1.00 0.00 H HETATM 118 H67 UNL 1 3.276 -1.460 -3.939 1.00 0.00 H HETATM 119 H68 UNL 1 1.205 -2.052 -1.755 1.00 0.00 H HETATM 120 H69 UNL 1 1.011 -0.940 -3.133 1.00 0.00 H HETATM 121 H70 UNL 1 1.428 -2.766 -4.672 1.00 0.00 H HETATM 122 H71 UNL 1 1.834 -3.903 -3.349 1.00 0.00 H HETATM 123 H72 UNL 1 -0.506 -4.196 -4.223 1.00 0.00 H HETATM 124 H73 UNL 1 -0.822 -2.450 -3.893 1.00 0.00 H HETATM 125 H74 UNL 1 -0.663 -2.818 -1.471 1.00 0.00 H HETATM 126 H75 UNL 1 -1.821 -3.947 -2.229 1.00 0.00 H HETATM 127 H76 UNL 1 -0.431 -5.014 -0.554 1.00 0.00 H HETATM 128 H77 UNL 1 1.049 -4.577 -1.476 1.00 0.00 H HETATM 129 H78 UNL 1 -1.324 -6.352 -2.283 1.00 0.00 H HETATM 130 H79 UNL 1 -0.011 -6.005 -3.434 1.00 0.00 H HETATM 131 H80 UNL 1 0.397 -8.181 -2.316 1.00 0.00 H HETATM 132 H81 UNL 1 0.124 -7.378 -0.700 1.00 0.00 H HETATM 133 H82 UNL 1 2.261 -6.148 -0.968 1.00 0.00 H HETATM 134 H83 UNL 1 2.457 -7.892 -1.205 1.00 0.00 H HETATM 135 H84 UNL 1 1.872 -6.690 -3.811 1.00 0.00 H HETATM 136 H85 UNL 1 3.213 -5.842 -3.001 1.00 0.00 H HETATM 137 H86 UNL 1 3.307 -7.621 -3.271 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 61 62 CONECT 6 7 63 64 CONECT 7 8 65 66 CONECT 8 9 67 68 CONECT 9 10 69 70 CONECT 10 11 71 72 CONECT 11 12 73 74 CONECT 12 13 75 76 CONECT 13 14 77 78 CONECT 14 15 79 80 CONECT 15 16 16 17 CONECT 17 18 CONECT 18 19 81 82 CONECT 19 20 35 83 CONECT 20 21 84 85 CONECT 21 22 CONECT 22 23 23 24 CONECT 24 25 86 87 CONECT 25 26 88 89 CONECT 26 27 90 91 CONECT 27 28 92 93 CONECT 28 29 94 95 CONECT 29 30 96 97 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 106 107 108 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 109 110 CONECT 39 40 111 112 CONECT 40 41 113 114 CONECT 41 42 115 116 CONECT 42 43 117 118 CONECT 43 44 119 120 CONECT 44 45 121 122 CONECT 45 46 123 124 CONECT 46 47 125 126 CONECT 47 48 127 128 CONECT 48 49 129 130 CONECT 49 50 131 132 CONECT 50 51 133 134 CONECT 51 135 136 137 END SMILES for #<Metabolite:0x000055b76e00a1b0>[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC INCHI for #<Metabolite:0x000055b76e00a1b0>InChI=1S/C45H86O6/c1-4-7-10-13-16-19-21-23-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-24-22-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1 3D Structure for #<Metabolite:0x000055b76e00a1b0> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C45H86O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 723.177 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 722.642440489 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-1-(dodecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl pentadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-1-(dodecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl pentadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H86O6/c1-4-7-10-13-16-19-21-23-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-24-22-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UUJVRZNDSMCLIU-WBCKFURZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Proteins | #<MetaboliteProteinLink:0x000055b76db41430> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources |
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0095405 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB067191 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131803580 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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