CHEBI:185340 - Convallagenin B

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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 Convallagenin B
ChEBI ID CHEBI:185340
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O6
Net Charge 0
Average Mass 464.643
Monoisotopic Mass 464.31379
InChI InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey FLDVFDQHJBXYFP-PBVSVCIJSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](O)(CC4)[C@@H](O)[C@@H](O)C[C@H]5O)C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@H](CC6)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 Convallagenin B (CHEBI:185340) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol
Manual Xrefs Databases
68024101 ChemSpider
LMST01080035 LIPID MAPS
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