Structure #1 Mrv1652309042000402D 72 74 0 0 0 0 999 V2000 1.9758 -5.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3084 -4.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6409 -5.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8959 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2058 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 -9.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9133 -9.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -8.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -7.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8849 -7.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -6.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -5.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -6.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8850 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -6.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -6.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -7.5897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -8.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -5.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -6.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -6.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -5.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -9.3536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -10.5911 0.0000 C 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 48 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 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 61 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 62 1 0 0 0 0 66 71 1 0 0 0 0 71 72 1 0 0 0 0 M END > YMDB00733 > YMDB > CCCCCCCCCCCCCCCCCCCC(=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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1 > RKCOGGUHKPTOQJ-GNSUAQHMSA-N > C43H76N7O18P3S > 1104.086 > 1103.418038889 > 18 > 148 > 113.67353452601198 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 3.43 > 2.5984380071920707 > -3.45 > 1 > 3 > -4 > 1.9001207324090053 > 0.8209787811249569 > 4.006052989892673 > 380.6999999999999 > 264.9471 > 40 > 0 > 3.94e-01 g/l > 3-keto-C22-coa > 0 > YMDB00733 > 3-oxodocosanoyl-CoA > 3-keto-C22-CoA; 3-ketodocosanoyl-CoA; 3-ketodocosanoyl-coenzyme A; 3-oxodocosanoyl-coenzyme A $$$$