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CHEBI:228087 - Pallidopenilline B

Default Structure
ChEBI IDCHEBI:228087
ChEBI NamePallidopenilline B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H28O6
Net Charge0
Average Mass352.427
Monoisotopic Mass352.18859
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](COC(C)=O)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C19H28O6/c1-12(20)24-9-7-17(22)18-16-5-4-14(11-25-13(2)21)10-15(16)6-8-19(18,3)23/h6,8,14-16,18,23H,4-5,7,9-11H2,1-3H3/t14-,15-,16-,18-,19+/m0/s1
InChIKeyFYDYUINNZWREDS-BGJMDTOESA-N
Species of MetaboliteComponentSourceComments
Penicillium thomii (ncbitaxon:36647) - PubMed (28006908)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Pallidopenilline B (CHEBI:228087) is a dicarboxylic acid (CHEBI:35692)
IUPAC Name 
[3-[(1R,2R,4aR,6S,8aS)-6-(acetyloxymethyl)-2-hydroxy-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
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60596902ChemSpider