EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185496 - 22-epi-Hippurin-1

ChEBI IDCHEBI:185496
ChEBI Name22-epi-Hippurin-1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O7
Net Charge0
Average Mass520.707
Monoisotopic Mass520.34000
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])C[C@]5([H])O[C@]6(C[C@H](C)C(C)(C)O6)[C@](C)(O)[C@]5([H])[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)C[C@@H](OC(C)=O)[C@@H](O)C2
InChIInChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1
InChIKeyHRJBSUKSBJIMML-JQXFSTGHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
22-epi-Hippurin-1 (CHEBI:185496) is a oxaspiro compound (CHEBI:37948)
22-epi-Hippurin-1 (CHEBI:185496) is a steroid (CHEBI:35341)
IUPAC Name 
[(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate
Manual XrefsDatabases
113766ChemSpider
LMST01090004LIPID MAPS
Registry NumbersSources
CAS:66536-82-1ChemIDplus