sulfoglycochenodeoxycholic acid (CHEBI:72733)

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CHEBI:72733 - sulfoglycochenodeoxycholic acid

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ChEBI ID	CHEBI:72733
ChEBI Name	sulfoglycochenodeoxycholic acid
Stars
Definition	A steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid.
Last Modified	19 March 2013
Submitter	mwilliams
Downloads	Molfile

Formula	C26H43NO8S
Net Charge	0
Average Mass	529.696
Monoisotopic Mass	529.27094
SMILES	[H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)O)[C@]1([H])[C@H](O)C2
InChI	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey	DKXXSIJHWWVNMO-GYPHWSFCSA-N

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) has functional parent glycochenodeoxycholic acid (CHEBI:36274)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) has role metabolite (CHEBI:25212)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) is a 7α-hydroxy steroid (CHEBI:36843)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) is a bile acid glycine conjugate (CHEBI:36255)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) is a steroid sulfate (CHEBI:16158)
	sulfoglycochenodeoxycholic acid (CHEBI:72733) is conjugate acid of glycochenodeoxycholate 3-sulfate(2−) (CHEBI:234533)
Incoming Relation(s)
Incoming Relation(s)	glycochenodeoxycholate 3-sulfate(2−) (CHEBI:234533) is conjugate base of sulfoglycochenodeoxycholic acid (CHEBI:72733)

IUPAC Name
N-[(3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine

Synonyms	Source
3-sulfo-GCDCA	ChEBI
Glycochenodeoxycholate-3-sulfate	HMDB
Glycochenodeoxycholate-3-sulphate	ChEBI
GCDCS	ChemIDplus

Manual Xrefs	Databases
HMDB0002497	HMDB

Registry Numbers	Sources
CAS:67030-54-0	ChemIDplus

Citations