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CHEBI:181194 - Aspartate conjugated chenodeoxycholic acid

ChEBI IDCHEBI:181194
ChEBI NameAspartate conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H45NO7
Net Charge0
Average Mass507.668
Monoisotopic Mass507.31960
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(CC(=O)O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1
InChIKeyTZJSDNVVGFIRIY-KCNNDDSWSA-N
ChEBI Ontology
Outgoing Relation(s)
Aspartate conjugated chenodeoxycholic acid (CHEBI:181194) 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]butanedioic acid