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CHEBI:72638 - 1-deoxycapsidiol

ChEBI IDCHEBI:72638
ChEBI Name1-deoxycapsidiol
Stars
DefinitionAn eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3α-hydroxy substituent.
Last Modified4 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC15H24O
Net Charge0
Average Mass220.356
Monoisotopic Mass220.18272
SMILESC=C(C)[C@@H]1CC=C2CC[C@@H](O)[C@@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1
InChIKeyTWGYXCCDWSORFO-QHSBEEBCSA-N
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - MetaboLights (MTBLS175)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
1-deoxycapsidiol (CHEBI:72638) has functional parent (+)-5-epi-aristolochene (CHEBI:23925)
1-deoxycapsidiol (CHEBI:72638) has role plant metabolite (CHEBI:76924)
1-deoxycapsidiol (CHEBI:72638) is a eremophilane sesquiterpenoid (CHEBI:36753)
IUPAC Name 
(1S,2R,7R,8aR)-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol
Synonyms  Source
3α-hydroxy-5-epiaristolocheneMetaCyc
epiaristolochen-3α-olChEBI
(+)-1-deoxycapsidiolChEBI
3α,4βH-eremophila-9,11-diene-3-olChEBI
Manual XrefsDatabases
CPD-4662MetaCyc
Registry NumbersSources
Reaxys:3543289Reaxys
Citations