4alpha-carboxy-ergosta-7,24(24(1))-dien-3beta-ol

Properties Image MNX_ID MNXM10249 reference chebi:142850 formula C29H45O3 global charge -1 mol weight 441.676 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 SMILES C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C MNX internals InChI (mnx) InChI=1/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 SMILES (mnx) [CH3:1][CH:17]([CH3:2])[C:18](=[CH2:3])[CH2:7][CH2:8][C@@H:19]([CH3:4])[C@H:21]1[CH2:11][CH2:12][C@H:22]2[C:20]3=[CH:9][CH2:10][C@H:24]4[C@H:26]([C:27](=[O:31])[OH:32])[C@@H:25]([OH:30])[CH2:14][CH2:16][C@:29]4([CH3:6])[C@H:23]3[CH2:13][CH2:15][C@:28]12[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 1