EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216299 - Phomopsterone B

ChEBI IDCHEBI:216299
ChEBI NamePhomopsterone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O3
Net Charge0
Average Mass438.652
Monoisotopic Mass438.31340
SMILESCC(=C[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C)[C@H](C)C(C)C
InChIInChI=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
InChIKeyBVMOANOTEXFTJU-TZBVVVHISA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - PubMed (28004944)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78439305ChemSpider