CHEBI:185496 - 22-epi-Hippurin-1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 22-epi-Hippurin-1
ChEBI ID CHEBI:185496
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H48O7
Net Charge 0
Average Mass 520.707
Monoisotopic Mass 520.34000
InChI InChI=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
InChIKey HRJBSUKSBJIMML-JQXFSTGHSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
113766 ChemSpider
LMST01090004 LIPID MAPS
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Registry Number Type Source
66536-82-1 CAS Registry Number ChemIDplus