EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223025 - Sterhirsutin J

ChEBI IDCHEBI:223025
ChEBI NameSterhirsutin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H32O7
Net Charge0
Average Mass480.557
Monoisotopic Mass480.21480
SMILESC=C1C(=O)C(OC(=O)c2c(C)cc(O)c(CC=C(C)C)c2O)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)/t16-,19+,27-,28+/m0/s1
InChIKeyPXLMNSODUBZTGS-URYCSHDVSA-N
Species of MetaboliteComponentSourceComments
Stereum hirsutum (ncbitaxon:40492) - PubMed (26068271)
ChEBI Ontology
Outgoing Relation(s)
Sterhirsutin J (CHEBI:223025) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(3aS,3bR,5S,6aS)-1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid