Summary

IMPPAT Phytochemical identifier: IMPHY003308

Phytochemical name: Sodium cholate

Synonymous chemical names:
sodium cholate

External chemical identifiers:
CID:23668194, ChEMBL:CHEMBL1421383, ChEBI:26711, FDASRS:NU3Y4CCH8Z, SureChEMBL:SCHEMBL27389, MolPort-002-507-158

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C.[Na+]

InChI:
InChI=1S/C24H40O5.Na/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;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1

InChIKey:
NRHMKIHPTBHXPF-TUJRSCDTSA-M

DeepSMILES:
O[C@@H]CC[C@][C@@H]C6)C[C@H][C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)[O-]))))C))))))C))))))O))))C.[Na+]

Functional groups:
CC(=O)[O-], CO, [Na+]

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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: 2.535

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Chemical structure download