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CHEBI:181247 - Glutamate conjugated chenodeoxycholic acid

ChEBI IDCHEBI:181247
ChEBI NameGlutamate conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H47NO7
Net Charge0
Average Mass521.695
Monoisotopic Mass521.33525
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(CCC(=O)O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1
InChIKeyMHOZNCAVRHAOKT-VVJLALRJSA-N
ChEBI Ontology
Outgoing Relation(s)
Glutamate conjugated chenodeoxycholic acid (CHEBI:181247) 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]pentanedioic acid