Marvin 07271017112D 85 91 0 0 1 0 999 V2000 12.9545 -1.5704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2870 -1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6995 -2.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6195 -1.5704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8745 -2.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1845 -3.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -6.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 -6.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 -6.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -4.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -3.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -3.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -2.3112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0937 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2516 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 -2.7237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4266 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 -2.7237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7766 -1.8987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 -1.8987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8350 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3896 -3.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5646 -3.8475 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.2146 -3.8475 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3896 -3.8475 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3896 -4.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 -1.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3523 -1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0747 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0667 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3523 -2.6925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8951 -0.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7812 -1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0668 -3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7812 -2.6924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4956 -1.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6660 -5.6114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -6.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -6.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0951 -4.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0951 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8094 -6.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5239 -5.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2384 -6.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -8.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -9.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -10.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -10.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -7.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2384 -9.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7233 -8.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5239 -6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2384 -6.8490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9529 -6.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 -9.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3104 -10.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 -9.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3104 -8.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4538 -7.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4538 -7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -9.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1670 -10.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7393 -9.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4538 -10.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7393 -9.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7393 -8.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -8.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0249 -9.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4538 -8.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4538 -9.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2384 -7.6740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0353 -7.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7393 -7.5162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5258 -6.7193 0.0000 O 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 52 50 1 0 0 0 0 52 51 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 64 55 1 6 0 0 0 82 64 1 0 0 0 0 56 57 1 0 0 0 0 56 68 1 0 0 0 0 57 72 1 0 0 0 0 72 58 1 0 0 0 0 58 66 1 0 0 0 0 78 68 1 0 0 0 0 68 66 1 0 0 0 0 66 59 1 0 0 0 0 59 74 1 0 0 0 0 74 76 1 0 0 0 0 76 80 1 0 0 0 0 78 76 1 0 0 0 0 60 78 1 0 0 0 0 84 60 1 0 0 0 0 84 70 1 0 0 0 0 80 61 1 0 0 0 0 70 80 1 0 0 0 0 82 70 1 0 0 0 0 82 62 1 0 0 0 0 61 62 1 0 0 0 0 64 63 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 1 0 0 0 68 69 1 1 0 0 0 70 71 1 1 0 0 0 72 73 1 6 0 0 0 74 75 1 6 0 0 0 76 77 1 1 0 0 0 78 79 1 6 0 0 0 80 81 1 6 0 0 0 82 83 1 6 0 0 0 84 85 1 6 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:59879 > (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) > Tetraanion of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. > 3 > (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion; (24E)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-en-26-oyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate} > C48H74N7O20P3S > 1194.12200 > 1193.39441 > -4 > [H][C@@](C)(CC\C=C(/C)C(=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)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C > InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 > QVDPWQVOSKJUES-JMOYVIBVSA-J $$$$