CHEBI:220177 - Peniciaculin B

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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 Peniciaculin B
ChEBI ID CHEBI:220177
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O6
Net Charge 0
Average Mass 500.676
Monoisotopic Mass 500.31379
InChI InChI=1S/C30H44O6/c1-20(2)9-7-15-29(5,34)24-13-11-22(17-26(24)31)19-36-28(33)23-12-14-25(27(32)18-23)30(6,35)16-8-10-21(3)4/h11-14,17-18,20-21,31-32,34-35H,7-10,15-16,19H2,1-6H3/t29-,30-/m0/s1
InChIKey KNIRNRYVMBOJSZ-KYJUHHDHSA-N
SMILES O=C(OCC1=CC(O)=C([C@@](O)(CCCC(C)C)C)C=C1)C2=CC(O)=C([C@@](O)(CCCC(C)C)C)C=C2
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Peniciaculin B (CHEBI:220177) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
[3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl]methyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoate
Manual Xref Database
35000217 ChemSpider
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