ChEBI Mrv1652305151822572D 56 58 0 0 1 0 999 V2000 31.5016 -15.8591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8342 -15.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2467 -16.6437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1667 -15.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4217 -16.6437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7316 -17.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7559 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4987 -20.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0414 -20.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3270 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6125 -20.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0698 -18.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3270 -19.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0698 -17.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6408 -17.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3553 -17.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7843 -16.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6573 -15.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0698 -16.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4823 -15.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3553 -16.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6408 -16.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4987 -16.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1487 -16.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7987 -16.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3237 -15.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3237 -17.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9737 -15.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9737 -17.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3237 -16.1875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.9737 -16.1875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.3821 -15.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9367 -17.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1117 -18.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7617 -18.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9367 -18.1362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9367 -18.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2862 -15.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8994 -16.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6218 -14.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6138 -15.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8994 -16.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4423 -14.9367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3283 -16.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6139 -17.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3283 -16.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2132 -19.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.9277 -21.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9277 -20.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6421 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3566 -21.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3566 -20.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0711 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7856 -20.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0427 -15.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 47 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 46 45 1 0 0 0 0 47 49 1 0 0 0 0 49 48 2 0 0 0 0 49 50 1 0 0 0 0 50 52 1 0 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 44 56 1 0 0 0 0 M END > M2MDB000538 > M2MDB > CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N > InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1 > VAAHKRMGOFIORX-IKTBLOROSA-N > C27H46N7O18P3S > 881.68 > 881.183289837 > 20 > 102 > 79.9229882958216 > 0 > 10 > 0 > 0 > 4-({[({[(2R,3S,4R,5R)-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)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > -0.28 > -4.816559161484992 > -2.38 > 1 > 3 > -4 > 1.885963887863011 > 0.8191119137286842 > 6.417078595605377 > 390.8400000000001 > 193.1968000000001 > 24 > 0 > 3.71e+00 g/l > (S)-hydroxyhexanoyl-coa > 0 > ECMDB03942 > (S)-Hydroxyhexanoyl-CoA $$$$