9alpha-hydroxy-3-oxochol-4-en-22-oyl-CoA

Properties Image MNX_ID MNXM15119 reference chebi:85548 formula C43H62N7O19P3S global charge -4 mol weight 1105.988 InChIKey BTANWBCJTFWTDB-ISEMAQJJSA-J InChI InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 SMILES C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C MNX internals InChI (mnx) InChI=1/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 SMILES (mnx) [CH3:1][C@@H:23]([C@H:26]1[CH2:8][CH2:9][C@H:27]2[C@@H:28]3[CH2:7][CH2:6][C:24]4=[CH:18][C:25](=[O:51])[CH2:10][CH2:12][C@:42]4([CH3:5])[C@@:43]3([OH:57])[CH2:14][CH2:13][C@:41]12[CH3:4])[C:39](=[O:56])[S:73][CH2:17][CH2:16][N:45]=[C:30]([CH2:11][CH2:15][N:46]=[C:37]([C@@H:34]([C:40]([CH3:2])([CH3:3])[CH2:20][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:19][C@@H:29]1[C@@H:33]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@@H:32]([OH:53])[C@H:38]([N:50]2[CH:22]=[N:49][C:31]3=[C:35]([NH2:44])[N:47]=[CH:21][N:48]=[C:36]32)[O:67]1)[OH:54])[OH:55])[OH:52]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 1