Showing metabocard for SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) (HMDB0290430)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-16 03:50:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:07:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0290430 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) consists of a sphingosine backbone and a 18-hydroxyleicosapentaenoyl chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) Mrv1652309162105502D 53 52 0 0 1 0 999 V2000 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 0.7721 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4700 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 0.7721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2010 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0969 1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2066 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9207 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6349 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3490 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0631 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7772 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4913 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2054 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6192 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4442 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1583 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8724 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6974 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1256 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9506 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6647 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0930 -0.3549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.0930 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8071 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5212 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 4 32 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 9 6 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 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 32 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 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 M CHG 2 8 -1 12 1 M END 3D MOL for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))HMDB0290430 RDKit 3D SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) 125124 0 0 0 0 0 0 0 0999 V2000 -6.8479 -2.8074 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -3.2153 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 -3.6165 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -2.4247 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -2.8391 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -1.7941 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -0.5466 -2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.8806 -3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 0.3001 -2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 0.6939 -3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -0.0237 -5.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.5163 -5.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.4221 -4.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -1.2067 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -2.2264 -2.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6597 -2.1093 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -2.3755 -1.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3669 -1.1255 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.0196 -1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 1.3705 -0.4289 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9776 1.0802 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.7676 0.2630 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6390 2.6834 -1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 3.8751 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 5.0157 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 5.0758 -1.4098 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4939 5.4808 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 3.8329 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 6.0775 -2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -3.5545 -0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -3.6654 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.6287 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.9665 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -5.1418 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -4.0801 3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -4.4779 5.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -4.1082 5.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -3.1949 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -2.0372 6.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -0.8210 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -0.4699 5.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 0.0863 5.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 1.2266 5.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 2.2981 4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 2.7021 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 2.6035 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 2.0897 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 2.0402 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 1.5494 -0.7467 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3484 0.8372 -1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 2.7083 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 2.1670 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 -3.6157 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 -2.7299 3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1209 -1.8231 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -2.3078 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -4.0331 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -4.5064 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -3.8418 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -2.2064 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.5944 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -3.6826 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -3.2825 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6475 -2.2214 -3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 -1.5124 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 0.0564 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 0.0832 -3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -1.4886 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -1.5777 -3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 0.8665 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.6039 -3.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.7417 -5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 0.7807 -5.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -0.9666 -6.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 0.3851 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -2.3459 -4.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.3011 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -3.2196 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -2.4991 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -2.3110 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -1.1879 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.9789 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 3.9774 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 3.9095 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 4.9035 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 5.9631 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 5.0477 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 5.1865 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 6.5893 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 3.1475 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 3.4012 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 4.0961 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 7.0996 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 5.8927 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 5.8690 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -4.4669 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -5.7870 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -5.2016 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -5.1502 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -6.1578 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -3.7966 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -3.1243 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -5.2366 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -4.5505 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -3.0152 4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 -3.7656 6.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.2299 7.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.0543 7.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -1.2788 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.3205 4.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -0.6025 6.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7628 1.5633 5.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 3.1547 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 2.0113 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 3.1170 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 2.9427 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 1.7382 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 2.4059 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.8470 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.5480 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 3.3912 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 3.2569 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 1.9650 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 2.9529 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 1.2130 -2.1927 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 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 17 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 15 78 1 6 16 79 1 0 17 80 1 6 18 81 1 0 18 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 27 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 46116 1 0 47117 1 0 48118 1 0 49119 1 1 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 52125 1 0 M CHG 2 22 -1 26 1 M END 3D SDF for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) Mrv1652309162105502D 53 52 0 0 1 0 999 V2000 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 0.7721 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4700 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 0.7721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2010 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0969 1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2066 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9207 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6349 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3490 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0631 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7772 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4913 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2054 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6192 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4442 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1583 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8724 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6974 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1256 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9506 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6647 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0930 -0.3549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.0930 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8071 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5212 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 4 32 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 9 6 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 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 32 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 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 M CHG 2 8 -1 12 1 M END > <DATABASE_ID> HMDB0290430 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)CC)[C@H](O)\C=C\CC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C42H73N2O7P/c1-6-8-9-10-11-12-13-19-22-25-28-31-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-39(45)7-2/h15-19,22-24,26-27,30-31,33-34,39-41,45-46H,6-14,20-21,25,28-29,32,35-38H2,1-5H3,(H-,43,47,48,49)/b17-15-,18-16-,22-19-,26-23-,27-24-,33-30+,34-31+/t39-,40+,41-/m1/s1 > <INCHI_KEY> ARDOSOHUUYLAPU-XPTXJMJQSA-N > <FORMULA> C42H73N2O7P > <MOLECULAR_WEIGHT> 749.027 > <EXACT_MASS> 748.515539697 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 88.030836325015 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenamido]heptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium > <ALOGPS_LOGP> 4.61 > <JCHEM_LOGP> 4.90742272886159 > <ALOGPS_LOGS> -7.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.446555303531461 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8652785739523434 > <JCHEM_PKA_STRONGEST_BASIC> -0.9588538335158364 > <JCHEM_POLAR_SURFACE_AREA> 128.15 > <JCHEM_REFRACTIVITY> 235.9600000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.53e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenamido]heptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))HMDB0290430 RDKit 3D SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) 125124 0 0 0 0 0 0 0 0999 V2000 -6.8479 -2.8074 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -3.2153 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 -3.6165 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -2.4247 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -2.8391 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -1.7941 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -0.5466 -2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.8806 -3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 0.3001 -2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 0.6939 -3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -0.0237 -5.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.5163 -5.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.4221 -4.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -1.2067 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -2.2264 -2.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6597 -2.1093 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -2.3755 -1.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3669 -1.1255 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.0196 -1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 1.3705 -0.4289 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9776 1.0802 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.7676 0.2630 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6390 2.6834 -1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 3.8751 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 5.0157 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 5.0758 -1.4098 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4939 5.4808 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 3.8329 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 6.0775 -2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -3.5545 -0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -3.6654 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.6287 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.9665 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -5.1418 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -4.0801 3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -4.4779 5.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -4.1082 5.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -3.1949 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -2.0372 6.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -0.8210 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -0.4699 5.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 0.0863 5.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 1.2266 5.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 2.2981 4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 2.7021 3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 2.6035 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 2.0897 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 2.0402 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 1.5494 -0.7467 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3484 0.8372 -1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 2.7083 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 2.1670 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 -3.6157 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 -2.7299 3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1209 -1.8231 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -2.3078 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -4.0331 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -4.5064 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -3.8418 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -2.2064 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.5944 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -3.6826 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -3.2825 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6475 -2.2214 -3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 -1.5124 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 0.0564 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 0.0832 -3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -1.4886 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -1.5777 -3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 0.8665 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.6039 -3.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.7417 -5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 0.7807 -5.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -0.9666 -6.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 0.3851 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -2.3459 -4.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.3011 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -3.2196 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -2.4991 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -2.3110 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -1.1879 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.9789 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 3.9774 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 3.9095 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 4.9035 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 5.9631 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 5.0477 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 5.1865 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 6.5893 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 3.1475 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 3.4012 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 4.0961 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 7.0996 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 5.8927 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 5.8690 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -4.4669 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -5.7870 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -5.2016 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -5.1502 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -6.1578 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -3.7966 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -3.1243 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -5.2366 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -4.5505 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -3.0152 4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 -3.7656 6.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.2299 7.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.0543 7.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -1.2788 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.3205 4.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -0.6025 6.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7628 1.5633 5.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 3.1547 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 2.0113 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 3.1170 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 2.9427 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 1.7382 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 2.4059 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.8470 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 0.5480 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 3.3912 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 3.2569 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 1.9650 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 2.9529 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 1.2130 -2.1927 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 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 17 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 15 78 1 6 16 79 1 0 17 80 1 6 18 81 1 0 18 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 27 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 46116 1 0 47117 1 0 48118 1 0 49119 1 1 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 52125 1 0 M CHG 2 22 -1 26 1 M END PDB for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))HEADER PROTEIN 16-SEP-21 NONE TITLE NULL COMPND MOLECULE: SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-SEP-21 0 HETATM 1 C UNK 0 -4.447 0.670 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.113 1.440 0.000 0.00 0.00 C+0 HETATM 3 H UNK 0 -3.677 -0.663 0.000 0.00 0.00 H+0 HETATM 4 N UNK 0 -5.217 -0.663 0.000 0.00 0.00 N+0 HETATM 5 O UNK 0 -1.790 0.671 0.000 0.00 0.00 O+0 HETATM 6 P UNK 0 -0.457 1.441 0.000 0.00 0.00 P+0 HETATM 7 O UNK 0 -1.226 2.775 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 0.313 0.107 0.000 0.00 0.00 O-1 HETATM 9 O UNK 0 0.877 2.211 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 2.211 1.441 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.545 2.211 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 4.879 1.441 0.000 0.00 0.00 N+1 HETATM 13 C UNK 0 4.109 0.108 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.113 3.054 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.212 0.671 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.781 1.440 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.781 2.880 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.114 0.669 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.447 1.440 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.780 0.669 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.113 1.440 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.446 0.669 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.986 0.669 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.319 1.440 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -16.652 0.669 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -17.985 1.440 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -19.318 0.669 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -20.651 1.440 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -21.984 0.669 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -23.317 1.440 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -24.650 0.669 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.551 -1.433 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.551 -2.873 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.217 -1.433 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.883 -1.433 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.423 -1.433 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.756 -0.662 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -16.089 -1.433 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -17.629 -1.433 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -18.962 -0.662 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -20.295 -1.433 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -21.835 -1.433 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -23.168 -0.662 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -24.501 -1.433 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -26.041 -1.433 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -27.374 -0.662 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -28.707 -1.433 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -30.040 -0.662 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -30.040 0.778 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -31.373 -1.433 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -32.706 -0.662 0.000 0.00 0.00 C+0 CONECT 1 3 4 16 2 CONECT 2 1 5 CONECT 3 1 CONECT 4 1 32 CONECT 5 2 6 CONECT 6 5 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 10 6 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 15 CONECT 13 12 CONECT 14 12 CONECT 15 12 CONECT 16 1 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 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 CONECT 32 4 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 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 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 MASTER 0 0 0 0 0 0 0 0 53 0 104 0 END 3D PDB for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))COMPND HMDB0290430 HETATM 1 C1 UNL 1 -6.848 -2.807 2.184 1.00 0.00 C HETATM 2 C2 UNL 1 -5.429 -3.215 1.853 1.00 0.00 C HETATM 3 C3 UNL 1 -5.292 -3.617 0.400 1.00 0.00 C HETATM 4 C4 UNL 1 -5.679 -2.425 -0.484 1.00 0.00 C HETATM 5 C5 UNL 1 -5.533 -2.839 -1.925 1.00 0.00 C HETATM 6 C6 UNL 1 -5.874 -1.794 -2.923 1.00 0.00 C HETATM 7 C7 UNL 1 -5.039 -0.547 -2.817 1.00 0.00 C HETATM 8 C8 UNL 1 -3.550 -0.881 -3.004 1.00 0.00 C HETATM 9 C9 UNL 1 -2.707 0.300 -2.916 1.00 0.00 C HETATM 10 C10 UNL 1 -1.941 0.694 -3.903 1.00 0.00 C HETATM 11 C11 UNL 1 -1.878 -0.024 -5.169 1.00 0.00 C HETATM 12 C12 UNL 1 -0.449 -0.516 -5.409 1.00 0.00 C HETATM 13 C13 UNL 1 -0.003 -1.422 -4.345 1.00 0.00 C HETATM 14 C14 UNL 1 1.045 -1.207 -3.554 1.00 0.00 C HETATM 15 C15 UNL 1 1.362 -2.226 -2.527 1.00 0.00 C HETATM 16 O1 UNL 1 2.660 -2.109 -2.025 1.00 0.00 O HETATM 17 C16 UNL 1 0.340 -2.376 -1.471 1.00 0.00 C HETATM 18 C17 UNL 1 0.367 -1.125 -0.553 1.00 0.00 C HETATM 19 O2 UNL 1 0.143 -0.020 -1.393 1.00 0.00 O HETATM 20 P1 UNL 1 -0.026 1.370 -0.429 1.00 0.00 P HETATM 21 O3 UNL 1 -0.978 1.080 0.729 1.00 0.00 O HETATM 22 O4 UNL 1 1.446 1.768 0.263 1.00 0.00 O1- HETATM 23 O5 UNL 1 -0.639 2.683 -1.261 1.00 0.00 O HETATM 24 C18 UNL 1 -0.119 3.875 -0.795 1.00 0.00 C HETATM 25 C19 UNL 1 -0.714 5.016 -1.555 1.00 0.00 C HETATM 26 N1 UNL 1 -2.134 5.076 -1.410 1.00 0.00 N1+ HETATM 27 C20 UNL 1 -2.494 5.481 -0.079 1.00 0.00 C HETATM 28 C21 UNL 1 -2.800 3.833 -1.724 1.00 0.00 C HETATM 29 C22 UNL 1 -2.628 6.077 -2.371 1.00 0.00 C HETATM 30 N2 UNL 1 0.457 -3.554 -0.680 1.00 0.00 N HETATM 31 C23 UNL 1 0.760 -3.665 0.699 1.00 0.00 C HETATM 32 O6 UNL 1 1.042 -2.629 1.337 1.00 0.00 O HETATM 33 C24 UNL 1 0.729 -4.967 1.377 1.00 0.00 C HETATM 34 C25 UNL 1 1.344 -5.142 2.692 1.00 0.00 C HETATM 35 C26 UNL 1 1.081 -4.080 3.720 1.00 0.00 C HETATM 36 C27 UNL 1 1.274 -4.478 5.094 1.00 0.00 C HETATM 37 C28 UNL 1 2.161 -4.108 5.925 1.00 0.00 C HETATM 38 C29 UNL 1 3.306 -3.195 5.838 1.00 0.00 C HETATM 39 C30 UNL 1 3.080 -2.037 6.679 1.00 0.00 C HETATM 40 C31 UNL 1 3.375 -0.821 6.407 1.00 0.00 C HETATM 41 C32 UNL 1 4.069 -0.470 5.079 1.00 0.00 C HETATM 42 C33 UNL 1 5.347 0.086 5.653 1.00 0.00 C HETATM 43 C34 UNL 1 5.807 1.227 5.422 1.00 0.00 C HETATM 44 C35 UNL 1 5.251 2.298 4.533 1.00 0.00 C HETATM 45 C36 UNL 1 6.418 2.702 3.670 1.00 0.00 C HETATM 46 C37 UNL 1 6.460 2.603 2.398 1.00 0.00 C HETATM 47 C38 UNL 1 5.401 2.090 1.567 1.00 0.00 C HETATM 48 C39 UNL 1 5.585 2.040 0.236 1.00 0.00 C HETATM 49 C40 UNL 1 4.615 1.549 -0.747 1.00 0.00 C HETATM 50 O7 UNL 1 5.348 0.837 -1.739 1.00 0.00 O HETATM 51 C41 UNL 1 3.990 2.708 -1.511 1.00 0.00 C HETATM 52 C42 UNL 1 3.017 2.167 -2.512 1.00 0.00 C HETATM 53 H1 UNL 1 -7.553 -3.616 1.861 1.00 0.00 H HETATM 54 H2 UNL 1 -6.938 -2.730 3.292 1.00 0.00 H HETATM 55 H3 UNL 1 -7.121 -1.823 1.762 1.00 0.00 H HETATM 56 H4 UNL 1 -4.768 -2.308 1.975 1.00 0.00 H HETATM 57 H5 UNL 1 -5.128 -4.033 2.514 1.00 0.00 H HETATM 58 H6 UNL 1 -5.922 -4.506 0.157 1.00 0.00 H HETATM 59 H7 UNL 1 -4.205 -3.842 0.240 1.00 0.00 H HETATM 60 H8 UNL 1 -6.728 -2.206 -0.238 1.00 0.00 H HETATM 61 H9 UNL 1 -5.035 -1.594 -0.190 1.00 0.00 H HETATM 62 H10 UNL 1 -6.267 -3.683 -2.085 1.00 0.00 H HETATM 63 H11 UNL 1 -4.541 -3.282 -2.051 1.00 0.00 H HETATM 64 H12 UNL 1 -5.647 -2.221 -3.935 1.00 0.00 H HETATM 65 H13 UNL 1 -6.932 -1.512 -2.931 1.00 0.00 H HETATM 66 H14 UNL 1 -5.220 0.056 -1.927 1.00 0.00 H HETATM 67 H15 UNL 1 -5.304 0.083 -3.702 1.00 0.00 H HETATM 68 H16 UNL 1 -3.322 -1.489 -2.063 1.00 0.00 H HETATM 69 H17 UNL 1 -3.410 -1.578 -3.811 1.00 0.00 H HETATM 70 H18 UNL 1 -2.741 0.867 -1.952 1.00 0.00 H HETATM 71 H19 UNL 1 -1.326 1.604 -3.753 1.00 0.00 H HETATM 72 H20 UNL 1 -2.643 -0.742 -5.406 1.00 0.00 H HETATM 73 H21 UNL 1 -1.993 0.781 -5.973 1.00 0.00 H HETATM 74 H22 UNL 1 -0.359 -0.967 -6.423 1.00 0.00 H HETATM 75 H23 UNL 1 0.194 0.385 -5.404 1.00 0.00 H HETATM 76 H24 UNL 1 -0.587 -2.346 -4.200 1.00 0.00 H HETATM 77 H25 UNL 1 1.602 -0.301 -3.714 1.00 0.00 H HETATM 78 H26 UNL 1 1.399 -3.220 -3.126 1.00 0.00 H HETATM 79 H27 UNL 1 3.339 -2.499 -2.618 1.00 0.00 H HETATM 80 H28 UNL 1 -0.701 -2.311 -1.945 1.00 0.00 H HETATM 81 H29 UNL 1 -0.387 -1.188 0.223 1.00 0.00 H HETATM 82 H30 UNL 1 1.422 -0.979 -0.172 1.00 0.00 H HETATM 83 H31 UNL 1 -0.232 3.977 0.317 1.00 0.00 H HETATM 84 H32 UNL 1 1.002 3.909 -0.945 1.00 0.00 H HETATM 85 H33 UNL 1 -0.389 4.904 -2.618 1.00 0.00 H HETATM 86 H34 UNL 1 -0.288 5.963 -1.121 1.00 0.00 H HETATM 87 H35 UNL 1 -1.902 5.048 0.725 1.00 0.00 H HETATM 88 H36 UNL 1 -3.552 5.186 0.082 1.00 0.00 H HETATM 89 H37 UNL 1 -2.358 6.589 -0.039 1.00 0.00 H HETATM 90 H38 UNL 1 -2.885 3.147 -0.868 1.00 0.00 H HETATM 91 H39 UNL 1 -2.377 3.401 -2.638 1.00 0.00 H HETATM 92 H40 UNL 1 -3.870 4.096 -1.979 1.00 0.00 H HETATM 93 H41 UNL 1 -2.488 7.100 -2.013 1.00 0.00 H HETATM 94 H42 UNL 1 -2.075 5.893 -3.306 1.00 0.00 H HETATM 95 H43 UNL 1 -3.708 5.869 -2.554 1.00 0.00 H HETATM 96 H44 UNL 1 0.296 -4.467 -1.197 1.00 0.00 H HETATM 97 H45 UNL 1 1.054 -5.787 0.657 1.00 0.00 H HETATM 98 H46 UNL 1 -0.388 -5.202 1.505 1.00 0.00 H HETATM 99 H47 UNL 1 2.469 -5.150 2.549 1.00 0.00 H HETATM 100 H48 UNL 1 1.035 -6.158 3.097 1.00 0.00 H HETATM 101 H49 UNL 1 -0.007 -3.797 3.603 1.00 0.00 H HETATM 102 H50 UNL 1 1.613 -3.124 3.464 1.00 0.00 H HETATM 103 H51 UNL 1 0.527 -5.237 5.509 1.00 0.00 H HETATM 104 H52 UNL 1 2.102 -4.551 7.000 1.00 0.00 H HETATM 105 H53 UNL 1 3.624 -3.015 4.793 1.00 0.00 H HETATM 106 H54 UNL 1 4.190 -3.766 6.274 1.00 0.00 H HETATM 107 H55 UNL 1 2.601 -2.230 7.663 1.00 0.00 H HETATM 108 H56 UNL 1 3.182 0.054 7.035 1.00 0.00 H HETATM 109 H57 UNL 1 4.182 -1.279 4.407 1.00 0.00 H HETATM 110 H58 UNL 1 3.430 0.321 4.645 1.00 0.00 H HETATM 111 H59 UNL 1 5.897 -0.603 6.325 1.00 0.00 H HETATM 112 H60 UNL 1 6.763 1.563 5.917 1.00 0.00 H HETATM 113 H61 UNL 1 5.004 3.155 5.185 1.00 0.00 H HETATM 114 H62 UNL 1 4.373 2.011 3.971 1.00 0.00 H HETATM 115 H63 UNL 1 7.301 3.117 4.239 1.00 0.00 H HETATM 116 H64 UNL 1 7.395 2.943 1.869 1.00 0.00 H HETATM 117 H65 UNL 1 4.466 1.738 1.935 1.00 0.00 H HETATM 118 H66 UNL 1 6.565 2.406 -0.139 1.00 0.00 H HETATM 119 H67 UNL 1 3.875 0.847 -0.387 1.00 0.00 H HETATM 120 H68 UNL 1 4.740 0.548 -2.467 1.00 0.00 H HETATM 121 H69 UNL 1 3.448 3.391 -0.822 1.00 0.00 H HETATM 122 H70 UNL 1 4.799 3.257 -2.018 1.00 0.00 H HETATM 123 H71 UNL 1 3.495 1.965 -3.515 1.00 0.00 H HETATM 124 H72 UNL 1 2.257 2.953 -2.737 1.00 0.00 H HETATM 125 H73 UNL 1 2.561 1.213 -2.193 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 62 63 CONECT 6 7 64 65 CONECT 7 8 66 67 CONECT 8 9 68 69 CONECT 9 10 10 70 CONECT 10 11 71 CONECT 11 12 72 73 CONECT 12 13 74 75 CONECT 13 14 14 76 CONECT 14 15 77 CONECT 15 16 17 78 CONECT 16 79 CONECT 17 18 30 80 CONECT 18 19 81 82 CONECT 19 20 CONECT 20 21 21 22 23 CONECT 23 24 CONECT 24 25 83 84 CONECT 25 26 85 86 CONECT 26 27 28 29 CONECT 27 87 88 89 CONECT 28 90 91 92 CONECT 29 93 94 95 CONECT 30 31 96 CONECT 31 32 32 33 CONECT 33 34 97 98 CONECT 34 35 99 100 CONECT 35 36 101 102 CONECT 36 37 37 103 CONECT 37 38 104 CONECT 38 39 105 106 CONECT 39 40 40 107 CONECT 40 41 108 CONECT 41 42 109 110 CONECT 42 43 43 111 CONECT 43 44 112 CONECT 44 45 113 114 CONECT 45 46 46 115 CONECT 46 47 116 CONECT 47 48 48 117 CONECT 48 49 118 CONECT 49 50 51 119 CONECT 50 120 CONECT 51 52 121 122 CONECT 52 123 124 125 END SMILES for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)CC)[C@H](O)\C=C\CC\C=C/CCCCCCCC INCHI for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)))InChI=1S/C42H73N2O7P/c1-6-8-9-10-11-12-13-19-22-25-28-31-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-39(45)7-2/h15-19,22-24,26-27,30-31,33-34,39-41,45-46H,6-14,20-21,25,28-29,32,35-38H2,1-5H3,(H-,43,47,48,49)/b17-15-,18-16-,22-19-,26-23-,27-24-,33-30+,34-31+/t39-,40+,41-/m1/s1 3D Structure for HMDB0290430 (SM(d17:2(4E,8Z)/20:5(5Z,8Z,11Z,14Z,16E)-OH(18R))) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H73N2O7P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 749.027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 748.515539697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenamido]heptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenamido]heptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)CC)[C@H](O)\C=C\CC\C=C/CCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H73N2O7P/c1-6-8-9-10-11-12-13-19-22-25-28-31-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-39(45)7-2/h15-19,22-24,26-27,30-31,33-34,39-41,45-46H,6-14,20-21,25,28-29,32,35-38H2,1-5H3,(H-,43,47,48,49)/b17-15-,18-16-,22-19-,26-23-,27-24-,33-30+,34-31+/t39-,40+,41-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ARDOSOHUUYLAPU-XPTXJMJQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Health effect
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Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |