CHEBI:216299 - Phomopsterone 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 Phomopsterone B
ChEBI ID CHEBI:216299
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H42O3
Net Charge 0
Average Mass 438.652
Monoisotopic Mass 438.31340
InChI InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/t19-,20-,22-,25-,27+,28-,29+/m1/s1
InChIKey BVMOANOTEXFTJU-TZBVVVHISA-N
SMILES O=C1C2=CC(=O)CC[C@@]2([C@H]3CC[C@]4([C@]3(C1)C(=O)CC[C@@H]4[C@@H](C=C([C@@H](C(C)C)C)C)C)C)C
Metabolite of Species Details
Phomopsis (NCBI:txid34399) See: PubMed
ChEBI Ontology
Outgoing Phomopsterone B (CHEBI:216299) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
(1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
Manual Xref Database
78439305 ChemSpider
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