2alpha-Hydroxypyracrenic acid

Properties Image MNX_ID MNXM117121 reference chebi:168334 formula C39H54O7 global charge 0 mol weight 634.854 InChIKey AWDJEUILTFQWKH-UKTHLTGXSA-N InChI InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+ SMILES C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC(O)=C(O)C=C6)C(C)(C)C5CCC43C)C12 MNX internals InChI (mnx) InChI=1/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+/t24?,25?,28?,29?,30?,32?,33?,36?,37?,38?,39? SMILES (mnx) [CH2:1]=[C:22]([CH3:2])[CH:24]1[CH2:14][CH2:17][C:39]2([C:34](=[O:44])[OH:45])[CH2:19][CH2:18][C:37]3([CH3:6])[CH:25]([CH2:10][CH2:12][CH:30]4[C:36]5([CH3:5])[CH2:21][CH:28]([OH:42])[CH:33]([O:46][C:31](/[CH:13]=[CH:9]/[C:23]6=[CH:20][C:27]([OH:41])=[C:26]([OH:40])[CH:11]=[CH:8]6)=[O:43])[C:35]([CH3:3])([CH3:4])[CH:29]5[CH2:15][CH2:16][C:38]43[CH3:7])[CH:32]12

Parent-child relations graph

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