CHEBI:166732 - Glycohyodeoxycholic acid

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ChEBI Name Glycohyodeoxycholic acid
ChEBI ID CHEBI:166732
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H43NO5
Net Charge 0
Average Mass 449.632
Monoisotopic Mass 449.31412
InChI InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1
InChIKey SPOIYSFQOFYOFZ-BRDORRHWSA-N
SMILES O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
ChEBI Ontology
Outgoing Glycohyodeoxycholic acid (CHEBI:166732) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Manual Xref Database
102648 ChemSpider
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Registry Number Type Source
13042-33-6 CAS Registry Number ChemIDplus