dehydrocholate

Properties Image MNX_ID MNXM27639 reference chebi:137881 formula C24H33O5 global charge -1 mol weight 401.523 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C:20](=[O:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C:15](=[O:25])[CH2:10][C@H:14]1[CH2:11][C:19]3=[O:26]

Parent-child relations graph

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