Alloavicholate

Properties Image MNX_ID MNXM40822 reference keggC:C20866 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey PFMAXGIVRQIQPX-DDYYZFQCSA-N InChI InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:5][C:20](=[O:28])[OH:29])[C@H:22]1[C@H:19]([OH:27])[CH2:12][C@H:17]2[C@H:21]3[C@H:16]([CH2:7][CH2:9][C@@:24]21[CH3:3])[C@@:23]1([CH3:2])[CH2:8][CH2:6][C@@H:15]([OH:25])[CH2:10][C@@H:14]1[CH2:11][C@H:18]3[OH:26]

Parent-child relations graph

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