CHEBI:181793 - Sarcoursodeoxycholic acid

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ChEBI Name Sarcoursodeoxycholic acid
ChEBI ID CHEBI:181793
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H45NO5
Net Charge 0
Average Mass 463.659
Monoisotopic Mass 463.32977
InChI InChI=1S/C27H45NO5/c1-16(5-8-23(31)28(4)15-24(32)33)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
InChIKey YZYBIGOLMMAZFK-IMLYGNJHSA-N
SMILES O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)N(CC(O)=O)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
ChEBI Ontology
Outgoing Sarcoursodeoxycholic acid (CHEBI:181793) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-methylamino]acetic acid
Manual Xref Database
107562749 ChemSpider
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Registry Number Type Source
88446-87-1 CAS Registry Number ChemIDplus