CHEBI:176835 - Lysine conjugated cholic acid

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ChEBI Name Lysine conjugated cholic acid
ChEBI ID CHEBI:176835
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H52N2O6
Net Charge 0
Average Mass 536.754
Monoisotopic Mass 536.38254
InChI InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)
InChIKey FTOTVNJFGHCOCZ-UHFFFAOYSA-N
SMILES OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCCCN)C(O)=O)C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Lysine conjugated cholic acid (CHEBI:176835) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
6-amino-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]hexanoic acid
Manual Xref Database
14055394 ChemSpider
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