Mrv0541 10101211192D 65 67 0 0 0 0 999 V2000 5.3030 -4.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -5.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -7.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3791 -8.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1860 -9.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1383 -11.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 -10.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3172 -7.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3537 -12.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2480 -10.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9384 -5.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -6.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1168 -11.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 -5.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3099 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 -8.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 -6.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 -8.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1822 -12.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7406 -11.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8000 -9.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -4.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -6.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3718 -11.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6689 -10.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 -10.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -4.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.0048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -3.9609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4410 -9.8693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -5.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 5 1 0 0 0 0 13 9 1 6 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 19 13 1 0 0 0 0 19 18 1 0 0 0 0 21 17 2 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 18 1 0 0 0 0 26 1 1 0 0 0 0 26 2 1 0 0 0 0 26 10 1 0 0 0 0 26 20 1 0 0 0 0 27 7 1 0 0 0 0 27 8 1 0 0 0 0 27 25 1 0 0 0 0 28 21 1 0 0 0 0 29 5 1 4 0 0 0 29 14 2 0 0 0 0 30 4 1 4 0 0 0 30 23 2 0 0 0 0 31 11 2 0 0 0 0 31 21 1 0 0 0 0 32 11 1 0 0 0 0 32 22 2 0 0 0 0 33 12 2 0 0 0 0 33 17 1 0 0 0 0 34 12 1 0 0 0 0 34 22 1 0 0 0 0 24 34 1 6 0 0 0 35 14 1 0 0 0 0 36 15 2 0 0 0 0 37 15 1 0 0 0 0 38 16 2 0 0 0 0 18 39 1 1 0 0 0 40 20 1 0 0 0 0 41 23 1 0 0 0 0 42 25 2 0 0 0 0 43 25 1 0 0 0 0 44 27 1 0 0 0 0 52 9 1 0 0 0 0 53 10 1 0 0 0 0 54 13 1 0 0 0 0 54 24 1 0 0 0 0 19 55 1 1 0 0 0 57 45 1 0 0 0 0 57 46 1 0 0 0 0 57 47 2 0 0 0 0 57 55 1 0 0 0 0 58 48 1 0 0 0 0 58 49 2 0 0 0 0 58 52 1 0 0 0 0 58 56 1 0 0 0 0 59 50 1 0 0 0 0 59 51 2 0 0 0 0 59 53 1 0 0 0 0 59 56 1 0 0 0 0 60 6 1 0 0 0 0 60 16 1 0 0 0 0 13 61 1 1 0 0 0 18 62 1 6 0 0 0 19 63 1 6 0 0 0 64 20 1 0 0 0 0 24 65 1 1 0 0 0 M END > M2MDB003552 > M2MDB > [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(O)(CC(O)=O)C(O)=O)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)[C@]1([H])OP(O)(O)=O > InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20?,24-,27?/m1/s1 > IHVFHZGGMJDGGZ-CLSGQFMISA-N > C27H42N7O22P3S > 941.642 > 941.131646289 > 24 > 81.66296003450687 > 0 > 12 > 0 > 0 > 2-[2-({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-2-hydroxybutanedioic acid > -0.64 > -3.0161642793333328 > -2.23 > 1 > 3 > -5 > 1.8611680006823317 > 0.8183943842677852 > 465.4400000000001 > 196.23160000000016 > 25 > 0 > 5.60e+00 g/l > (3S)-citryl-coa > 0 > ECMDB23162 > (3S)-Citryl-CoA $$$$