Summary

IMPPAT Phytochemical identifier: IMPHY007439

Phytochemical name: 5beta-Cholanic acid

Synonymous chemical names:
5 beta cholanic acid, 5-beta-cholanic-acid, 5beta-cholanic acid, 5β-cholanic acid

External chemical identifiers:
CID:92803, ChEMBL:CHEMBL429432, ChEBI:36238, ZINC:ZINC000004683716, FDASRS:970EKW2JTO, SureChEMBL:SCHEMBL190520

---

Chemical structure information

SMILES:
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey:
RPKLZQLYODPWTM-LVVAJZGHSA-N

DeepSMILES:
OC=O)CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CCCC6)))))))))))))))))C

Functional groups:
CC(=O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholane steroids

NP-Likeness score: 2.16

---

Chemical structure download