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CHEBI:182101 - Cysteine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:182101
ChEBI NameCysteine conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO5S
Net Charge0
Average Mass495.726
Monoisotopic Mass495.30184
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CS)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H45NO5S/c1-15(4-7-23(31)28-21(14-34)25(32)33)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(29)12-16(26)13-22(24)30/h15-22,24,29-30,34H,4-14H2,1-3H3,(H,28,31)(H,32,33)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1
InChIKeyRIGHMQLKMHLMQD-DYUDRYMLSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
ChEBI Ontology
Outgoing Relation(s)
Cysteine conjugated chenodeoxycholic acid (CHEBI:182101) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,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]amino]-3-sulanylpropanoic acid