Mrv1652305171807092D 77 79 0 0 0 0 999 V2000 -24.3574 5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.9449 4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3574 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1824 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.5949 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4199 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8324 2.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.8324 4.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.1199 4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7074 4.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -21.8824 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4699 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8824 2.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.6449 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2324 4.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2324 2.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.7074 5.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8824 5.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4699 6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6449 6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2324 7.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4074 7.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9949 7.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4074 8.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9949 9.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4074 9.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9949 10.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4074 11.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2324 11.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9949 12.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -18.1699 12.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7574 12.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9324 12.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5199 13.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9324 14.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6949 13.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2824 14.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4574 14.1460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0449 14.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4574 15.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2199 14.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8074 14.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8074 15.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0929 15.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5218 15.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3949 16.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5699 16.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1574 17.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.4429 16.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7449 17.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9199 17.7183 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.9199 16.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 17.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6824 18.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8574 18.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3724 19.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 18.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 18.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 17.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3724 17.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6274 16.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4344 16.8092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.6059 17.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 19.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 19.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 19.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 20.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 20.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 20.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 21.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5773 21.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 21.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 21.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8718 17.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9199 18.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2628 16.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2413 16.6377 0.0000 O 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 9 1 4 0 0 0 17 18 2 0 0 0 0 19 18 1 4 0 0 0 19 20 2 0 0 0 0 21 20 1 4 0 0 0 21 22 2 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 26 25 1 4 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 57 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 60 55 1 0 0 0 0 68 64 1 0 0 0 0 72 67 1 0 0 0 0 74 48 1 0 0 0 0 75 51 1 0 0 0 0 76 62 1 0 0 0 0 77 62 1 0 0 0 0 M END > HMDB0012597 > hmdb > CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O > InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6,8,10-11,14,16,24-29,34-36,40,51,56-57H,5,7,9,12-13,15,17-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63) > UNMYUSONOSUPAJ-UHFFFAOYSA-N > C42H65N8O22P3S2 > 1191.06 > 1190.286769107 > 23 > 142 > 117.07332668815994 > 0 > 13 > 0 > 0 > 6-[(2-amino-2-carboxyethyl)sulfanyl]-18-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid > 1.11 > -4.033846964620111 > -3.46 > 1 > 3 > -5 > 1.7887396656075607 > 0.8087487076012807 > 9.130299723305829 > 484.48 > 279.62410000000006 > 37 > 0 > 4.11e-01 g/l > 6-[(2-amino-2-carboxyethyl)sulfanyl]-18-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-18-oxooctadeca-7,9,11,16-tetraenoic acid > 0 > HMDB0012597 > 16E-18-Oxo-18-CoA-dinor-LTE4 > CoA-18-COOH-17E-dinor-LTE(,3); Coenzyme A-18-COOH-17E-dinor-LTE(,3) $$$$