CHEBI:214893 - Pestalic acid B

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ChEBI Name Pestalic acid B
ChEBI ID CHEBI:214893
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H26O5
Net Charge 0
Average Mass 322.401
Monoisotopic Mass 322.17802
InChI InChI=1S/C18H26O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,14-16,19-20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t14-,15+,16-,18+/m0/s1
InChIKey DZTHODQMFYKLTC-CJONYWBXSA-N
SMILES O=C(O)/C(=C/C[C@]12O[C@H]1[C@@H](O)C=C([C@H]2O)/C=C/CCCCC)/C
Metabolite of Species Details
Pestalotiopsis (NCBI:txid37840) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Pestalic acid B (CHEBI:214893) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name
(E)-4-[(1R,2R,5S,6S)-3-[(E)-hept-1-enyl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
Manual Xref Database
78442157 ChemSpider
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