Mrv0541 02231220342D 74 76 0 0 1 0 999 V2000 38.8467 -8.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8467 -9.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7886 -8.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7305 -8.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7305 -9.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7886 -10.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8123 -8.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1730 -9.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8123 -10.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7886 -7.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3579 -12.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.1086 -12.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7226 -11.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7332 -10.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7762 -11.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.3507 -13.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0643 -13.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7147 -10.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5401 -10.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9862 -12.8186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.9862 -11.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0900 -13.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5947 -13.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6159 -9.9800 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.6159 -9.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6638 -10.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2244 -10.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7396 -10.0080 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.7396 -9.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7875 -10.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3481 -11.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9206 -10.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6326 -10.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3496 -10.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0615 -10.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7785 -10.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4904 -10.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2073 -10.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9192 -10.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6362 -10.0614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3532 -10.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0702 -10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8747 -11.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8674 -11.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9142 -11.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2102 -9.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0776 -9.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0564 -11.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2036 -10.4344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0758 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7902 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9335 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6420 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3505 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0649 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7793 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4937 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2081 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9226 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6374 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3519 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0663 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7807 -10.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4892 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4892 -9.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 2 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 2 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 2 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 2 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 2 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 2 0 0 0 0 49 73 1 0 0 0 0 M END > hmdb > HMDB06243 > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N > InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38+,39?,40+,44-/m1/s1 > InChIKey=KRIFZIRXAAITHR-HSGPJREDSA-N > 17 > 107.04395340719935 > 9 > 1105.376174075 > 0 > C45H70N7O17P3S > {[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.20 > 0.8897370020336451 > -3.93 > 1106.06 > -4 > 2.6787711798581504 > 0.8252479627216047 > 4.946047024039826 > 363.6299999999999 > 280.1555 > 36 > 1.30e-01 g/l > [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid $$$$