Summary

SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
DeepSMILES: O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)O))))C))))))C)))))))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CC(=O)O; CO

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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

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Synonymous chemical names:
choleic acid

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External chemical identifiers:
CID:222528; ChEMBL:CHEMBL406393; ChEBI:28834; ZINC:ZINC000003914810; FDASRS:005990WHZZ; SureChEMBL:SCHEMBL4300; MolPort-002-507-414

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Chemical structure download