Showing metabocard for SM(d17:2(4E,8Z)/6 keto-PGF1alpha) (HMDB0290414)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-16 03:42:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:07:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0290414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | SM(d17:2(4E,8Z)/6 keto-PGF1alpha) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | SM(d17:2(4E,8Z)/6 keto-PGF1alpha) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d17:2(4E,8Z)/6 keto-PGF1alpha) consists of a sphingosine backbone and a 6-Keto-prostaglandin F1alpha 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 HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))Mrv1652309162105432D 55 55 0 0 1 0 999 V2000 1.2801 -11.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -11.1679 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1532 -11.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -10.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -10.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -9.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -9.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -8.6929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -8.6929 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0383 -8.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -7.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -7.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -6.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8633 -6.2179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8633 -5.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4369 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1514 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -6.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -7.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -5.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 -6.2179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3677 -5.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7546 -4.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 -5.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -5.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4076 -6.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -6.5535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2066 -7.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -8.7195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1520 -9.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -8.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -9.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -10.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -10.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4620 -11.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 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 1 0 0 0 14 16 1 0 0 0 0 16 17 2 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 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 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 13 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 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 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 40 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M CHG 2 2 1 9 -1 M END 3D MOL for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))HMDB0290414 RDKit 3D SM(d17:2(4E,8Z)/6 keto-PGF1alpha) 132132 0 0 0 0 0 0 0 0999 V2000 13.4779 -2.8324 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 -4.2494 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1641 -4.2178 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 -3.5519 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 -3.5147 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 -2.8305 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -2.8059 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -2.0839 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.0991 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -2.5661 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -3.2227 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -3.3807 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -2.0495 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -0.9331 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 0.4234 -1.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 0.1164 -2.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 1.2589 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7970 1.6532 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 2.3727 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 2.8099 1.9865 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3736 1.8409 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 2.7904 2.9170 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0041 4.3779 2.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 5.1316 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 6.5168 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 7.2404 2.1648 N 0 0 0 0 0 4 0 0 0 0 0 0 5.8480 7.7959 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 6.4266 3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 8.3861 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 0.5023 -1.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.0125 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 2.2205 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 0.1361 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 0.7519 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 1.6288 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 2.1934 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 1.0684 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 0.5643 -3.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 0.5440 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -0.6854 -1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9331 -1.8143 -2.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0536 -2.1806 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -2.9197 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 -2.8621 -0.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6710 -3.6592 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 -1.3718 -0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6630 -0.8822 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3995 0.1053 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7140 0.4628 0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1731 1.6281 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7249 -0.6422 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0622 -0.3987 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9910 -1.5185 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4874 -2.8552 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3302 -2.9600 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5103 -2.7443 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7637 -2.5331 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3935 -2.1075 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7200 -4.7677 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 -4.7742 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5287 -3.5986 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9105 -5.2114 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1166 -2.5219 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 -4.2122 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -4.4923 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 -2.8821 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 -3.4404 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 -1.8061 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -2.2445 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -3.8619 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -2.4472 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -1.0124 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -1.5997 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -2.4027 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -4.2413 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -2.6645 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -4.0106 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -3.9371 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -2.0185 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.9154 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 0.8734 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.9325 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 2.2013 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 2.3289 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 0.7756 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 5.1729 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 4.6404 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 6.4698 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 7.0725 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 7.0549 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 8.2427 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 8.6394 3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 5.8785 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 7.1372 3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 5.7604 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 7.9610 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 9.0800 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 8.8372 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -0.5247 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -0.5555 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -0.6113 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.2973 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -0.0977 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 1.0034 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 2.4671 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 2.7038 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 2.9060 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 0.4127 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 1.3321 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.4959 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 -1.6231 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.7369 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7912 -2.5413 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -3.8834 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5378 -3.1476 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 -4.2691 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -1.3416 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1132 -1.3754 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0253 0.6265 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6029 0.5618 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6331 1.3680 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7785 -0.8021 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2813 -1.5543 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9774 -0.4614 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4982 0.5870 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0251 -1.3488 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0440 -1.5567 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2009 -3.6521 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5236 -3.1164 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3049 -2.6558 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5058 -2.3462 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1457 -4.0515 2.3905 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 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 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 52 53 1 0 53 54 1 0 54 55 1 0 46 40 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 15 81 1 6 16 82 1 0 17 83 1 6 18 84 1 0 18 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 27 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 39108 1 0 39109 1 0 40110 1 6 41111 1 6 42112 1 0 43113 1 0 43114 1 0 44115 1 6 45116 1 0 46117 1 1 47118 1 0 48119 1 0 49120 1 1 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 55130 1 0 55131 1 0 55132 1 0 M CHG 2 22 -1 26 1 M END 3D SDF for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))Mrv1652309162105432D 55 55 0 0 1 0 999 V2000 1.2801 -11.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -11.1679 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1532 -11.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -10.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -10.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -9.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -9.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -8.6929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -8.6929 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0383 -8.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -7.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -7.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -6.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8633 -6.2179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8633 -5.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4369 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1514 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -6.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -7.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -5.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 -6.2179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3677 -5.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7546 -4.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 -5.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -5.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4076 -6.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -6.5535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2066 -7.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -8.7195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1520 -9.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -8.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -9.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -10.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -10.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4620 -11.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 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 1 0 0 0 14 16 1 0 0 0 0 16 17 2 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 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 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 13 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 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 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 40 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > <DATABASE_ID> HMDB0290414 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC > <INCHI_IDENTIFIER> InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-20-25-39(47)38(33-54-55(51,52)53-30-29-44(3,4)5)43-42(50)26-22-21-24-35(46)31-37-36(40(48)32-41(37)49)28-27-34(45)23-19-9-7-2/h15-16,20,25,27-28,34,36-41,45,47-49H,6-14,17-19,21-24,26,29-33H2,1-5H3,(H-,43,50,51,52)/b16-15-,25-20+,28-27+/t34-,36+,37+,38-,39+,40+,41-/m0/s1 > <INCHI_KEY> MFSBLDQNWUHGEN-KDIYXBIYSA-N > <FORMULA> C42H77N2O10P > <MOLECULAR_WEIGHT> 801.056 > <EXACT_MASS> 800.531583685 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 132 > <JCHEM_AVERAGE_POLARIZABILITY> 92.06650865869342 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-{[(2S,3R,4E,8Z)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium > <ALOGPS_LOGP> 2.39 > <JCHEM_LOGP> 1.706742990194921 > <ALOGPS_LOGS> -6.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.218242024438258 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.865294791837857 > <JCHEM_PKA_STRONGEST_BASIC> -0.9482964092716294 > <JCHEM_POLAR_SURFACE_AREA> 185.67999999999998 > <JCHEM_REFRACTIVITY> 233.36940000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.74e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2S,3R,4E,8Z)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))HMDB0290414 RDKit 3D SM(d17:2(4E,8Z)/6 keto-PGF1alpha) 132132 0 0 0 0 0 0 0 0999 V2000 13.4779 -2.8324 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 -4.2494 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1641 -4.2178 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 -3.5519 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 -3.5147 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 -2.8305 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -2.8059 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -2.0839 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.0991 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -2.5661 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -3.2227 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -3.3807 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -2.0495 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -0.9331 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 0.4234 -1.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 0.1164 -2.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 1.2589 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7970 1.6532 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 2.3727 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 2.8099 1.9865 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3736 1.8409 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 2.7904 2.9170 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0041 4.3779 2.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 5.1316 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 6.5168 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 7.2404 2.1648 N 0 0 0 0 0 4 0 0 0 0 0 0 5.8480 7.7959 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 6.4266 3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 8.3861 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 0.5023 -1.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.0125 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 2.2205 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 0.1361 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 0.7519 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 1.6288 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 2.1934 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 1.0684 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 0.5643 -3.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 0.5440 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -0.6854 -1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9331 -1.8143 -2.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0536 -2.1806 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -2.9197 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 -2.8621 -0.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6710 -3.6592 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 -1.3718 -0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6630 -0.8822 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3995 0.1053 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7140 0.4628 0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1731 1.6281 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7249 -0.6422 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0622 -0.3987 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9910 -1.5185 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4874 -2.8552 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3302 -2.9600 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5103 -2.7443 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7637 -2.5331 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3935 -2.1075 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7200 -4.7677 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 -4.7742 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5287 -3.5986 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9105 -5.2114 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1166 -2.5219 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 -4.2122 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -4.4923 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 -2.8821 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 -3.4404 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 -1.8061 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -2.2445 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -3.8619 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -2.4472 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -1.0124 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -1.5997 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -2.4027 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -4.2413 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -2.6645 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -4.0106 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -3.9371 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -2.0185 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.9154 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 0.8734 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.9325 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 2.2013 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 2.3289 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 0.7756 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 5.1729 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 4.6404 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 6.4698 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 7.0725 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 7.0549 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 8.2427 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 8.6394 3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 5.8785 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 7.1372 3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 5.7604 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 7.9610 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 9.0800 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 8.8372 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -0.5247 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -0.5555 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -0.6113 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.2973 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -0.0977 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 1.0034 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 2.4671 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 2.7038 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 2.9060 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 0.4127 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 1.3321 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.4959 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 -1.6231 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.7369 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7912 -2.5413 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -3.8834 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5378 -3.1476 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 -4.2691 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -1.3416 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1132 -1.3754 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0253 0.6265 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6029 0.5618 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6331 1.3680 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7785 -0.8021 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2813 -1.5543 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9774 -0.4614 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4982 0.5870 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0251 -1.3488 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0440 -1.5567 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2009 -3.6521 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5236 -3.1164 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3049 -2.6558 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5058 -2.3462 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1457 -4.0515 2.3905 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 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 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 52 53 1 0 53 54 1 0 54 55 1 0 46 40 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 15 81 1 6 16 82 1 0 17 83 1 6 18 84 1 0 18 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 27 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 39108 1 0 39109 1 0 40110 1 6 41111 1 6 42112 1 0 43113 1 0 43114 1 0 44115 1 6 45116 1 0 46117 1 1 47118 1 0 48119 1 0 49120 1 1 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 55130 1 0 55131 1 0 55132 1 0 M CHG 2 22 -1 26 1 M END PDB for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))HEADER PROTEIN 16-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-SEP-21 0 HETATM 1 C UNK 0 2.390 -21.617 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 1.056 -20.847 0.000 0.00 0.00 N+1 HETATM 3 C UNK 0 0.286 -22.180 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.826 -19.513 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.278 -20.077 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.278 -18.537 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.611 -17.767 0.000 0.00 0.00 O+0 HETATM 8 P UNK 0 -1.611 -16.227 0.000 0.00 0.00 P+0 HETATM 9 O UNK 0 -3.151 -16.227 0.000 0.00 0.00 O-1 HETATM 10 O UNK 0 -0.071 -16.227 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -1.611 -14.687 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.278 -13.917 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.278 -12.377 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.611 -11.607 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.611 -10.067 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.945 -12.377 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.279 -11.607 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.613 -12.377 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.946 -11.607 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.946 -10.067 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.280 -9.297 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.614 -10.067 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.947 -9.297 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.281 -10.067 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -13.615 -9.297 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.948 -10.067 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -16.282 -9.297 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -17.616 -10.067 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -18.949 -9.297 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 1.056 -11.607 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 2.390 -12.377 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 2.390 -13.917 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 3.723 -11.607 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.057 -12.377 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.391 -11.607 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.724 -12.377 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.058 -11.607 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 9.058 -10.067 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 10.392 -12.377 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.725 -11.607 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.886 -10.075 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 10.742 -9.045 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 13.393 -9.755 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.163 -11.089 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 15.694 -11.250 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 13.132 -12.233 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.452 -13.740 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.308 -14.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.628 -16.276 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 11.484 -17.307 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 14.093 -16.752 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.413 -18.259 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.878 -18.734 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.198 -20.241 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.662 -20.717 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 5 CONECT 3 2 CONECT 4 2 CONECT 5 2 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 11 CONECT 9 8 CONECT 10 8 CONECT 11 8 12 CONECT 12 11 13 CONECT 13 12 14 30 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 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 CONECT 30 13 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 46 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 40 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 MASTER 0 0 0 0 0 0 0 0 55 0 110 0 END 3D PDB for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))COMPND HMDB0290414 HETATM 1 C1 UNL 1 13.478 -2.832 -1.213 1.00 0.00 C HETATM 2 C2 UNL 1 13.190 -4.249 -0.776 1.00 0.00 C HETATM 3 C3 UNL 1 12.164 -4.218 0.322 1.00 0.00 C HETATM 4 C4 UNL 1 10.909 -3.552 -0.217 1.00 0.00 C HETATM 5 C5 UNL 1 9.830 -3.515 0.842 1.00 0.00 C HETATM 6 C6 UNL 1 8.609 -2.831 0.260 1.00 0.00 C HETATM 7 C7 UNL 1 7.487 -2.806 1.280 1.00 0.00 C HETATM 8 C8 UNL 1 6.246 -2.084 0.691 1.00 0.00 C HETATM 9 C9 UNL 1 5.170 -2.099 1.671 1.00 0.00 C HETATM 10 C10 UNL 1 3.966 -2.566 1.606 1.00 0.00 C HETATM 11 C11 UNL 1 3.271 -3.223 0.536 1.00 0.00 C HETATM 12 C12 UNL 1 3.764 -3.381 -0.831 1.00 0.00 C HETATM 13 C13 UNL 1 3.850 -2.049 -1.522 1.00 0.00 C HETATM 14 C14 UNL 1 3.508 -0.933 -0.960 1.00 0.00 C HETATM 15 C15 UNL 1 3.586 0.423 -1.642 1.00 0.00 C HETATM 16 O1 UNL 1 3.215 0.116 -2.979 1.00 0.00 O HETATM 17 C16 UNL 1 2.451 1.259 -1.077 1.00 0.00 C HETATM 18 C17 UNL 1 2.797 1.653 0.352 1.00 0.00 C HETATM 19 O2 UNL 1 3.997 2.373 0.415 1.00 0.00 O HETATM 20 P1 UNL 1 4.378 2.810 1.987 1.00 0.00 P HETATM 21 O3 UNL 1 5.374 1.841 2.597 1.00 0.00 O HETATM 22 O4 UNL 1 2.940 2.790 2.917 1.00 0.00 O1- HETATM 23 O5 UNL 1 5.004 4.378 2.077 1.00 0.00 O HETATM 24 C18 UNL 1 4.700 5.132 0.968 1.00 0.00 C HETATM 25 C19 UNL 1 5.249 6.517 1.060 1.00 0.00 C HETATM 26 N1 UNL 1 4.748 7.240 2.165 1.00 0.00 N1+ HETATM 27 C20 UNL 1 5.848 7.796 2.952 1.00 0.00 C HETATM 28 C21 UNL 1 3.976 6.427 3.069 1.00 0.00 C HETATM 29 C22 UNL 1 3.940 8.386 1.724 1.00 0.00 C HETATM 30 N2 UNL 1 1.233 0.502 -1.067 1.00 0.00 N HETATM 31 C23 UNL 1 -0.070 1.013 -1.352 1.00 0.00 C HETATM 32 O6 UNL 1 -0.176 2.220 -1.623 1.00 0.00 O HETATM 33 C24 UNL 1 -1.251 0.136 -1.325 1.00 0.00 C HETATM 34 C25 UNL 1 -2.584 0.752 -1.323 1.00 0.00 C HETATM 35 C26 UNL 1 -2.883 1.629 -2.490 1.00 0.00 C HETATM 36 C27 UNL 1 -4.315 2.193 -2.383 1.00 0.00 C HETATM 37 C28 UNL 1 -5.302 1.068 -2.390 1.00 0.00 C HETATM 38 O7 UNL 1 -5.546 0.564 -3.466 1.00 0.00 O HETATM 39 C29 UNL 1 -5.983 0.544 -1.188 1.00 0.00 C HETATM 40 C30 UNL 1 -6.811 -0.685 -1.525 1.00 0.00 C HETATM 41 C31 UNL 1 -5.933 -1.814 -2.090 1.00 0.00 C HETATM 42 O8 UNL 1 -5.054 -2.181 -1.077 1.00 0.00 O HETATM 43 C32 UNL 1 -7.009 -2.920 -2.155 1.00 0.00 C HETATM 44 C33 UNL 1 -7.483 -2.862 -0.711 1.00 0.00 C HETATM 45 O9 UNL 1 -6.671 -3.659 0.072 1.00 0.00 O HETATM 46 C34 UNL 1 -7.379 -1.372 -0.325 1.00 0.00 C HETATM 47 C35 UNL 1 -8.663 -0.882 0.172 1.00 0.00 C HETATM 48 C36 UNL 1 -9.400 0.105 -0.313 1.00 0.00 C HETATM 49 C37 UNL 1 -10.714 0.463 0.353 1.00 0.00 C HETATM 50 O10 UNL 1 -11.173 1.628 -0.237 1.00 0.00 O HETATM 51 C38 UNL 1 -11.725 -0.642 0.005 1.00 0.00 C HETATM 52 C39 UNL 1 -13.062 -0.399 0.627 1.00 0.00 C HETATM 53 C40 UNL 1 -13.991 -1.519 0.225 1.00 0.00 C HETATM 54 C41 UNL 1 -13.487 -2.855 0.665 1.00 0.00 C HETATM 55 C42 UNL 1 -13.330 -2.960 2.156 1.00 0.00 C HETATM 56 H1 UNL 1 14.510 -2.744 -1.632 1.00 0.00 H HETATM 57 H2 UNL 1 12.764 -2.533 -2.027 1.00 0.00 H HETATM 58 H3 UNL 1 13.394 -2.107 -0.397 1.00 0.00 H HETATM 59 H4 UNL 1 12.720 -4.768 -1.641 1.00 0.00 H HETATM 60 H5 UNL 1 14.119 -4.774 -0.454 1.00 0.00 H HETATM 61 H6 UNL 1 12.529 -3.599 1.185 1.00 0.00 H HETATM 62 H7 UNL 1 11.910 -5.211 0.700 1.00 0.00 H HETATM 63 H8 UNL 1 11.117 -2.522 -0.525 1.00 0.00 H HETATM 64 H9 UNL 1 10.546 -4.212 -1.026 1.00 0.00 H HETATM 65 H10 UNL 1 9.537 -4.492 1.228 1.00 0.00 H HETATM 66 H11 UNL 1 10.148 -2.882 1.703 1.00 0.00 H HETATM 67 H12 UNL 1 8.294 -3.440 -0.617 1.00 0.00 H HETATM 68 H13 UNL 1 8.789 -1.806 -0.083 1.00 0.00 H HETATM 69 H14 UNL 1 7.772 -2.244 2.184 1.00 0.00 H HETATM 70 H15 UNL 1 7.235 -3.862 1.513 1.00 0.00 H HETATM 71 H16 UNL 1 6.115 -2.447 -0.294 1.00 0.00 H HETATM 72 H17 UNL 1 6.608 -1.012 0.597 1.00 0.00 H HETATM 73 H18 UNL 1 5.497 -1.600 2.656 1.00 0.00 H HETATM 74 H19 UNL 1 3.396 -2.403 2.597 1.00 0.00 H HETATM 75 H20 UNL 1 2.844 -4.241 0.903 1.00 0.00 H HETATM 76 H21 UNL 1 2.256 -2.664 0.426 1.00 0.00 H HETATM 77 H22 UNL 1 4.642 -4.011 -1.004 1.00 0.00 H HETATM 78 H23 UNL 1 2.957 -3.937 -1.461 1.00 0.00 H HETATM 79 H24 UNL 1 4.220 -2.018 -2.557 1.00 0.00 H HETATM 80 H25 UNL 1 3.138 -0.915 0.048 1.00 0.00 H HETATM 81 H26 UNL 1 4.564 0.873 -1.589 1.00 0.00 H HETATM 82 H27 UNL 1 3.207 0.932 -3.529 1.00 0.00 H HETATM 83 H28 UNL 1 2.274 2.201 -1.665 1.00 0.00 H HETATM 84 H29 UNL 1 1.958 2.329 0.711 1.00 0.00 H HETATM 85 H30 UNL 1 2.889 0.776 0.983 1.00 0.00 H HETATM 86 H31 UNL 1 3.614 5.173 0.716 1.00 0.00 H HETATM 87 H32 UNL 1 5.157 4.640 0.044 1.00 0.00 H HETATM 88 H33 UNL 1 6.376 6.470 1.149 1.00 0.00 H HETATM 89 H34 UNL 1 5.012 7.072 0.106 1.00 0.00 H HETATM 90 H35 UNL 1 6.229 7.055 3.688 1.00 0.00 H HETATM 91 H36 UNL 1 6.637 8.243 2.322 1.00 0.00 H HETATM 92 H37 UNL 1 5.388 8.639 3.539 1.00 0.00 H HETATM 93 H38 UNL 1 4.667 5.879 3.750 1.00 0.00 H HETATM 94 H39 UNL 1 3.403 7.137 3.750 1.00 0.00 H HETATM 95 H40 UNL 1 3.268 5.760 2.589 1.00 0.00 H HETATM 96 H41 UNL 1 3.138 7.961 1.058 1.00 0.00 H HETATM 97 H42 UNL 1 4.528 9.080 1.102 1.00 0.00 H HETATM 98 H43 UNL 1 3.502 8.837 2.618 1.00 0.00 H HETATM 99 H44 UNL 1 1.340 -0.525 -0.818 1.00 0.00 H HETATM 100 H45 UNL 1 -1.123 -0.556 -0.426 1.00 0.00 H HETATM 101 H46 UNL 1 -1.134 -0.611 -2.183 1.00 0.00 H HETATM 102 H47 UNL 1 -2.720 1.297 -0.340 1.00 0.00 H HETATM 103 H48 UNL 1 -3.327 -0.098 -1.255 1.00 0.00 H HETATM 104 H49 UNL 1 -2.859 1.003 -3.409 1.00 0.00 H HETATM 105 H50 UNL 1 -2.186 2.467 -2.628 1.00 0.00 H HETATM 106 H51 UNL 1 -4.378 2.704 -1.403 1.00 0.00 H HETATM 107 H52 UNL 1 -4.463 2.906 -3.212 1.00 0.00 H HETATM 108 H53 UNL 1 -5.375 0.413 -0.300 1.00 0.00 H HETATM 109 H54 UNL 1 -6.755 1.332 -0.917 1.00 0.00 H HETATM 110 H55 UNL 1 -7.567 -0.496 -2.286 1.00 0.00 H HETATM 111 H56 UNL 1 -5.506 -1.623 -3.055 1.00 0.00 H HETATM 112 H57 UNL 1 -4.313 -2.737 -1.396 1.00 0.00 H HETATM 113 H58 UNL 1 -7.791 -2.541 -2.842 1.00 0.00 H HETATM 114 H59 UNL 1 -6.595 -3.883 -2.450 1.00 0.00 H HETATM 115 H60 UNL 1 -8.538 -3.148 -0.614 1.00 0.00 H HETATM 116 H61 UNL 1 -6.166 -4.269 -0.520 1.00 0.00 H HETATM 117 H62 UNL 1 -6.638 -1.342 0.505 1.00 0.00 H HETATM 118 H63 UNL 1 -9.113 -1.375 1.065 1.00 0.00 H HETATM 119 H64 UNL 1 -9.025 0.626 -1.183 1.00 0.00 H HETATM 120 H65 UNL 1 -10.603 0.562 1.431 1.00 0.00 H HETATM 121 H66 UNL 1 -11.633 1.368 -1.089 1.00 0.00 H HETATM 122 H67 UNL 1 -11.778 -0.802 -1.078 1.00 0.00 H HETATM 123 H68 UNL 1 -11.281 -1.554 0.494 1.00 0.00 H HETATM 124 H69 UNL 1 -12.977 -0.461 1.745 1.00 0.00 H HETATM 125 H70 UNL 1 -13.498 0.587 0.380 1.00 0.00 H HETATM 126 H71 UNL 1 -15.025 -1.349 0.603 1.00 0.00 H HETATM 127 H72 UNL 1 -14.044 -1.557 -0.896 1.00 0.00 H HETATM 128 H73 UNL 1 -14.201 -3.652 0.295 1.00 0.00 H HETATM 129 H74 UNL 1 -12.524 -3.116 0.177 1.00 0.00 H HETATM 130 H75 UNL 1 -14.305 -2.656 2.622 1.00 0.00 H HETATM 131 H76 UNL 1 -12.506 -2.346 2.527 1.00 0.00 H HETATM 132 H77 UNL 1 -13.146 -4.051 2.390 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 61 62 CONECT 4 5 63 64 CONECT 5 6 65 66 CONECT 6 7 67 68 CONECT 7 8 69 70 CONECT 8 9 71 72 CONECT 9 10 10 73 CONECT 10 11 74 CONECT 11 12 75 76 CONECT 12 13 77 78 CONECT 13 14 14 79 CONECT 14 15 80 CONECT 15 16 17 81 CONECT 16 82 CONECT 17 18 30 83 CONECT 18 19 84 85 CONECT 19 20 CONECT 20 21 21 22 23 CONECT 23 24 CONECT 24 25 86 87 CONECT 25 26 88 89 CONECT 26 27 28 29 CONECT 27 90 91 92 CONECT 28 93 94 95 CONECT 29 96 97 98 CONECT 30 31 99 CONECT 31 32 32 33 CONECT 33 34 100 101 CONECT 34 35 102 103 CONECT 35 36 104 105 CONECT 36 37 106 107 CONECT 37 38 38 39 CONECT 39 40 108 109 CONECT 40 41 46 110 CONECT 41 42 43 111 CONECT 42 112 CONECT 43 44 113 114 CONECT 44 45 46 115 CONECT 45 116 CONECT 46 47 117 CONECT 47 48 48 118 CONECT 48 49 119 CONECT 49 50 51 120 CONECT 50 121 CONECT 51 52 122 123 CONECT 52 53 124 125 CONECT 53 54 126 127 CONECT 54 55 128 129 CONECT 55 130 131 132 END SMILES for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))CCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC INCHI for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha))InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-20-25-39(47)38(33-54-55(51,52)53-30-29-44(3,4)5)43-42(50)26-22-21-24-35(46)31-37-36(40(48)32-41(37)49)28-27-34(45)23-19-9-7-2/h15-16,20,25,27-28,34,36-41,45,47-49H,6-14,17-19,21-24,26,29-33H2,1-5H3,(H-,43,50,51,52)/b16-15-,25-20+,28-27+/t34-,36+,37+,38-,39+,40+,41-/m0/s1 3D Structure for HMDB0290414 (SM(d17:2(4E,8Z)/6 keto-PGF1alpha)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H77N2O10P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 801.056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 800.531583685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2-{[(2S,3R,4E,8Z)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2-{[(2S,3R,4E,8Z)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-20-25-39(47)38(33-54-55(51,52)53-30-29-44(3,4)5)43-42(50)26-22-21-24-35(46)31-37-36(40(48)32-41(37)49)28-27-34(45)23-19-9-7-2/h15-16,20,25,27-28,34,36-41,45,47-49H,6-14,17-19,21-24,26,29-33H2,1-5H3,(H-,43,50,51,52)/b16-15-,25-20+,28-27+/t34-,36+,37+,38-,39+,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFSBLDQNWUHGEN-KDIYXBIYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Health effect
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |