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CHEBI:173127 - 16-Oxolycoclavanol

Default Structure
ChEBI IDCHEBI:173127
ChEBI Name16-Oxolycoclavanol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILES[H][C@]12CCC3[C@@](C)(CCC4[C@]3(C)CC[C@@H](O)[C@]4(C)CO)CC1=CC(=O)[C@@]1([H])C(C)(C)[C@H](O)CC[C@]21C
InChIInChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1
InChIKeyQLFHDTVFRVKLCZ-HXYVPTRYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
ChEBI Ontology
Outgoing Relation(s)
16-Oxolycoclavanol (CHEBI:173127) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,6R,8R,11R,12S,16R,19R,20S)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Manual XrefsDatabases
24846860ChemSpider