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CHEBI:181901 - ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine

ChEBI IDCHEBI:181901
ChEBI Name((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46N2O7
Net Charge0
Average Mass522.683
Monoisotopic Mass522.33050
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)NCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22+,26+,27+,28-/m1/s1
InChIKeyHAYYIOAHIPQKBA-NLLMDGPUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine (CHEBI:181901) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetyl]amino]acetic acid