glycocholic acid (CHEBI:17687)

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CHEBI:17687 - glycocholic acid

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ChEBI Name	glycocholic acid

ChEBI ID	CHEBI:17687

Definition	A bile acid glycine conjugate having cholic acid as the bile acid component.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:11894, CHEBI:42804, CHEBI:5464, CHEBI:24378, CHEBI:20215, CHEBI:29080

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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Mrv0541 11281414393D

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Mrv0541 11281414393D

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M END): 20 ms

reading 76 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

76 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
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Formulae

C26H43NO6
C26H43NO6

Net Charge

Average Mass

465.62270

Monoisotopic Mass

465.30904

InChI

InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

InChIKey

RFDAIACWWDREDC-FRVQLJSFSA-N

SMILES

C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	glycocholic acid (CHEBI:17687) has functional parent cholic acid (CHEBI:16359) glycocholic acid (CHEBI:17687) has functional parent glycochenodeoxycholic acid (CHEBI:36274) glycocholic acid (CHEBI:17687) has role human metabolite (CHEBI:77746) glycocholic acid (CHEBI:17687) is a bile acid glycine conjugate (CHEBI:36255) glycocholic acid (CHEBI:17687) is conjugate acid of glycocholate (CHEBI:29746)

Incoming	glycocholic acid-d4 (CHEBI:192783) is a glycocholic acid (CHEBI:17687) glycocholate (CHEBI:29746) is conjugate base of glycocholic acid (CHEBI:17687)

IUPAC Name

N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)glycine

Synonyms	Sources
3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine	ChEBI
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine	KEGG COMPOUND
Glycocholic acid	KEGG COMPOUND
GLYCOCHOLIC ACID	PDBeChem
N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine	NIST Chemistry WebBook
N-choloylglycine	ChemIDplus

Manual Xrefs	Databases
C00030410	KNApSAcK
C01921	KEGG COMPOUND
DB02691	DrugBank
GCH	PDBeChem
Glycocholic_acid	Wikipedia
GLYCOCHOLIC_ACID	MetaCyc
HMDB0000138	HMDB
LMST05030001	LIPID MAPS
LSM-3222	LINCS
View more database links

Registry Numbers	Types	Sources
2955826	Reaxys Registry Number	Reaxys
475-31-0	CAS Registry Number	ChemIDplus
475-31-0	CAS Registry Number	NIST Chemistry WebBook

Citation

Last Modified

25 February 2016

CHEBI:17687 - glycocholic acid

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