Mrv1652305161800552D 75 77 0 0 0 0 999 V2000 -23.4733 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.4733 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1878 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9022 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6167 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3312 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0457 4.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.3312 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.7588 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7588 3.2645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -22.0444 2.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0444 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7588 1.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.3299 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6154 2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.3299 0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0444 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3299 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6154 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9009 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1865 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7575 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 3.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8996 4.5020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1852 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4707 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7562 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3273 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6128 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8983 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 3.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1674 5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 4.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 2.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 3.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 3.3844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 4.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 4.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 5.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 5.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 6.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 5.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 3.6394 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 23 22 1 4 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 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 37 39 1 0 0 0 0 39 40 1 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 41 44 1 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 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 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 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 55 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 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 58 53 1 0 0 0 0 66 62 1 0 0 0 0 70 65 1 0 0 0 0 72 46 1 0 0 0 0 73 49 1 0 0 0 0 74 60 1 0 0 0 0 75 60 1 0 0 0 0 M END > CHEM040956 > chemdb > 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)CC=CC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O > InChI=1S/C40H61N8O22P3S2/c1-40(2,21-67-73(64,65)70-72(62,63)66-19-26-33(69-71(59,60)61)32(54)38(68-26)48-23-47-31-35(42)45-22-46-36(31)48)34(55)37(56)44-16-15-28(50)43-17-18-74-30(53)14-9-7-5-3-4-6-8-12-27(75-20-24(41)39(57)58)25(49)11-10-13-29(51)52/h3-9,12,22-27,32-34,38,49,54-55H,10-11,13-21,41H2,1-2H3,(H,43,50)(H,44,56)(H,51,52)(H,57,58)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61) > FSCROZZUFXOEMF-UHFFFAOYSA-N > C40H61N8O22P3S2 > 1163.0 > 1162.255468978 > 23 > 136 > 110.77656938009444 > 0 > 13 > 0 > 0 > 6-[(2-amino-2-carboxyethyl)sulfanyl]-16-{[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-16-oxohexadeca-7,9,11,13-tetraenoic acid > 1.09 > -5.516062774286778 > -3.32 > 1 > 3 > -5 > 1.7887396656075607 > 0.8087487076012807 > 9.130299723305825 > 484.48 > 270.44540000000006 > 35 > 0 > 5.53e-01 g/l > 6-[(2-amino-2-carboxyethyl)sulfanyl]-16-({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-16-oxohexadeca-7,9,11,13-tetraenoic acid > 0 > 13E-Tetranor-16-oxo-16-CoA-LTE4 $$$$