Mrv0541 05091314052D 72 74 0 0 0 0 999 V2000 -3.6927 17.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 16.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 17.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 17.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 14.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 14.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 13.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 13.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 14.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 17.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 18.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 17.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 16.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 18.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 20.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 17.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7348 21.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 22.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 18.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8898 20.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7884 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 18.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7910 22.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2144 20.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4921 20.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2990 16.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6129 22.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4409 21.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 15.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0585 21.2594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5690 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9630 23.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 17.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 16.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0849 21.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9128 21.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1886 23.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 21.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 16.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 19.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9614 20.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 15.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 15.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 19.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 18.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8700 18.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 18.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 20.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 18.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 18.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8096 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 17.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2398 21.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3900 19.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 19.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6300 18.9110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 19.5230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 18.5876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 17.8080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 31 21 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 6 0 0 0 33 22 1 0 0 0 0 34 26 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 28 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 24 1 4 0 0 0 45 33 2 0 0 0 0 46 23 1 4 0 0 0 46 41 2 0 0 0 0 47 29 2 0 0 0 0 47 39 1 0 0 0 0 48 29 1 0 0 0 0 48 40 2 0 0 0 0 49 30 2 0 0 0 0 49 35 1 0 0 0 0 50 30 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 6 0 0 0 31 51 1 6 0 0 0 52 33 1 0 0 0 0 53 34 2 0 0 0 0 36 54 1 6 0 0 0 38 55 1 1 0 0 0 56 41 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 32 1 0 0 0 0 66 42 1 0 0 0 0 37 67 1 6 0 0 0 69 57 1 0 0 0 0 69 58 1 0 0 0 0 69 59 2 0 0 0 0 69 67 1 0 0 0 0 70 60 1 0 0 0 0 70 61 2 0 0 0 0 70 64 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 71 63 2 0 0 0 0 71 65 1 0 0 0 0 71 68 1 0 0 0 0 72 25 1 0 0 0 0 72 34 1 0 0 0 0 M END > HMDB0060205 > hmdb > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36+,37+,38-,42-/m0/s1 > KIDYDCLNVXONEF-DXMJZDBTSA-N > C43H68N7O18P3S > 1096.022 > 1095.355438633 > 20 > 106.89892459877126 > 0 > 10 > 0 > 0 > (2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 3.40 > 1.8213603112892622 > -4.07 > 1 > 3 > -3 > 1.903364127393674 > 0.8207265453758312 > 4.793132634710575 > 390.8400000000001 > 272.3958000000001 > 35 > 0 > 9.28e-02 g/l > (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 0 > HMDB0060205 > 3(S)-Hydroxy-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA $$$$