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CHEBI:221315 - Sterhirsutin I

ChEBI IDCHEBI:221315
ChEBI NameSterhirsutin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H54O9
Net Charge0
Average Mass738.918
Monoisotopic Mass738.37678
SMILESC=C1C(=O)C(OC(=O)[C@@]2(C)C[C@@H]3CC4=C(OC(=O)[C@@]5(C)C[C@@H]6C[C@H]7CC(=O)[C@H](C)[C@@]7(C)[C@@H]6C5)C(=O)C(=C)[C@@]4(C)[C@@H]3C2)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C45H54O9/c1-20-32(46)13-26-10-23-15-41(5,18-29(23)43(20,26)7)38(51)53-36-28-12-25-16-42(6,19-31(25)45(28,9)22(3)34(36)48)39(52)54-35-27-11-24-14-40(4,37(49)50)17-30(24)44(27,8)21(2)33(35)47/h20,23-26,29-31H,2-3,10-19H2,1,4-9H3,(H,49,50)/t20-,23-,24-,25-,26-,29+,30+,31+,40-,41-,42-,43+,44+,45+/m0/s1
InChIKeyXROYAYHTAHEXNB-YCTUVTCDSA-N
Species of MetaboliteComponentSourceComments
Stereum hirsutum (ncbitaxon:40492) - PubMed (26068271)
ChEBI Ontology
Outgoing Relation(s)
Sterhirsutin I (CHEBI:221315) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(3aS,3bR,5S,6aS)-1-[(3aS,3bR,5S,6aS)-1-[(3R,3aR,3bR,5S,6aS,7aS)-3,3a,5-trimethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid