CHEBI:214101 - Penitholabene

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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 Penitholabene
ChEBI ID CHEBI:214101
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H26O5
Net Charge 0
Average Mass 334.412
Monoisotopic Mass 334.17802
InChI InChI=1S/C19H26O5/c1-10(7-16(22)23)5-6-13-11(2)8-14(20)17-12(3)18(24)15(21)9-19(13,17)4/h7,13-14,17,20,24H,2,5-6,8-9H2,1,3-4H3,(H,22,23)/b10-7+/t13-,14-,17+,19+/m0/s1
InChIKey LNJOHJISIGCYCQ-LQDUYHBQSA-N
SMILES O=C1C(O)=C([C@@H]2[C@@H](O)CC([C@@H]([C@]2(C1)C)CC/C(=C/C(=O)O)/C)=C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Penitholabene (CHEBI:214101) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name
(E)-5-[(1S,4S,4aR,8aR)-4,6-dihydroxy-5,8a-dimethyl-2-methylidene-7-oxo-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Manual Xref Database
98309199 ChemSpider
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