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CHEBI:217164 - Alterbrabetaicicene A

ChEBI IDCHEBI:217164
ChEBI NameAlterbrabetaicicene A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O5
Net Charge0
Average Mass362.466
Monoisotopic Mass362.20932
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@]1(O)O[C@@H](CC3=C(C(C)C)C(=O)[C@@]31C)[C@@H]2C
InChIInChI=1S/C21H30O5/c1-11(2)17-14-8-16-12(3)13-6-7-20(23,10-25-5)15(13)9-21(24,26-16)19(14,4)18(17)22/h9,11-13,16,23-24H,6-8,10H2,1-5H3/t12-,13+,16+,19-,20+,21+/m1/s1
InChIKeyCXFHESAIKJRWBJ-SBVFOYKJSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - PubMed (30095270)
ChEBI Ontology
Outgoing Relation(s)
Alterbrabetaicicene A (CHEBI:217164) is a oxanes (CHEBI:46942)
IUPAC Name 
(1S,2R,3S,6R,9S,10R)-6,9-dihydroxy-6-(methoxymethyl)-2,10-dimethyl-12-propan-2-yl-15-oxatetracyclo[7.5.1.03,7.010,13]pentadeca-7,12-dien-11-one
Manual XrefsDatabases
78439370ChemSpider