Mrv1652303211707072D 75 77 0 0 1 0 999 V2000 8.1723 -3.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1723 -4.0618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4579 -3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8868 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8868 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6013 -4.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0302 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7447 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7447 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4592 -4.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1736 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8881 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 -3.6493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.3171 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3171 -4.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0315 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7460 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7460 -4.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4605 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1749 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8894 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6039 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3184 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0328 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7473 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4618 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1762 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8907 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6052 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3196 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0341 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7486 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4631 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1775 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8920 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1723 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9973 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1723 -5.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -6.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -6.9493 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 -6.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 -6.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -7.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 -8.1868 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 -7.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -8.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -8.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -9.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -9.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2713 -9.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2282 -10.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -10.8288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5974 -10.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -11.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -12.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -12.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -12.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -12.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -13.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -12.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -11.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -11.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -11.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -10.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -9.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -10.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -9.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -10.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -8.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -8.1422 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 -8.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -7.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -7.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 4 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 4 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 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 29 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 1 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 56 65 1 0 0 0 0 59 65 1 0 0 0 0 54 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 51 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 72 75 2 0 0 0 0 M END > HMDB0062369 > hmdb > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O > InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34?,35?,36+,40-/m1/s1 > FYBVHNZJDVUVLJ-QJFNQLKMSA-N > C41H72N7O18P3S > 1076.04 > 1075.386740674 > 20 > 142 > 108.04335464521947 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 3.27 > 3.343963024496524 > -3.42 > 1 > 3 > -4 > 1.8916023327650753 > 0.8196398769992648 > 4.15801343698232 > 387.67999999999995 > 256.7885000000001 > 38 > 0 > 4.08e-01 g/l > (2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > HMDB0062369 > 3-Oxoeicosanoyl-CoA $$$$