Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006191

Phytochemical name: Deoxycholic acid

Synonymous chemical names:
choleic acid

External chemical identifiers:
CID:CID_222528, ChEMBL:CHEMBL406393, ChEBI:CHEBI:28834, ZINC:ZINC000003914810, FDASRS:005990WHZZ, SureChEMBL:SCHEMBL4300, MolPort-002-507-414

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Chemical structure information

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

Functional groups:
CO, CC(=O)O

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N103609_EF88, MSBNK-Antwerp_Univ-METOX_N103609_F638, MSBNK-Antwerp_Univ-METOX_N103626_9C9C, MSBNK-Antwerp_Univ-METOX_N103626_9CB7, MSBNK-Antwerp_Univ-METOX_N103628_B8BB

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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

NP-Likeness score: 2.701

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Chemical structure download