Mrv1652306222023482D 64 67 0 0 1 0 999 V2000 -5.2497 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2868 -2.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4469 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8657 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9542 -2.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1143 -3.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1120 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0234 -1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.9421 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 -15.5331 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8680 -3.6219 0.0000 C 0 0 0 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 -9.8486 -2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4445 -2.0178 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 1.3687 -0.5966 0.0000 C 0 0 2 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 -6.3390 -1.2710 0.0000 C 0 0 1 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 -7.0064 -1.7559 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 -5.5853 -1.6065 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 -10.6023 -1.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -1.4203 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 -17.5354 -4.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -2.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5308 -1.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 -2.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.6909 -2.3533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 17 3 2 0 0 0 0 17 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 2 0 0 0 0 18 7 1 0 0 0 0 19 13 1 1 0 0 0 20 9 1 0 0 0 0 8 21 1 4 0 0 0 24 19 1 0 0 0 0 24 23 1 0 0 0 0 26 22 2 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 23 1 0 0 0 0 30 1 1 0 0 0 0 30 2 1 0 0 0 0 30 14 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 11 1 4 0 0 0 32 20 2 0 0 0 0 33 10 1 4 0 0 0 33 28 2 0 0 0 0 34 15 2 0 0 0 0 34 26 1 0 0 0 0 35 15 1 0 0 0 0 35 27 2 0 0 0 0 36 16 2 0 0 0 0 36 22 1 0 0 0 0 37 16 1 0 0 0 0 37 27 1 0 0 0 0 29 37 1 1 0 0 0 38 18 1 0 0 0 0 39 20 1 0 0 0 0 40 21 2 0 0 0 0 23 41 1 6 0 0 0 25 42 1 1 0 0 0 43 28 1 0 0 0 0 51 13 1 0 0 0 0 52 14 1 0 0 0 0 53 19 1 0 0 0 0 53 29 1 0 0 0 0 24 54 1 1 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 12 1 0 0 0 0 59 21 1 0 0 0 0 19 60 1 6 0 0 0 23 61 1 1 0 0 0 24 62 1 1 0 0 0 25 63 1 1 0 0 0 29 64 1 6 0 0 0 M END > YMDB00497 > YMDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C=CC1=CC=C(O)C=C1)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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 > DMZOKBALNZWDKI-FUEUKBNZSA-N > C30H42N7O18P3S > 913.677 > 913.151987801 > 18 > 101 > 83.58550882092541 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.36 > -3.5924191287675846 > -2.25 > 1 > 4 > -4 > 1.9001207229248211 > 0.820978780263871 > 4.006051873421032 > 383.8599999999999 > 204.60509999999996 > 22 > 0 > 5.11e+00 g/l > 4-coumaroyl-coa > 0 > YMDB00497 > 4-Coumaroyl-CoA > 4-Coumaroyl-CoA; 4-Coumaroyl-coenzyme A; 4-Hydroxycinnamoyl-CoA; p-Coumaroyl-CoA $$$$