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CHEBI:201075 - Ergophilone A

Default Structure
ChEBI IDCHEBI:201075
ChEBI NameErgophilone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H60O10
Net Charge0
Average Mass821.020
Monoisotopic Mass820.41865
SMILESCc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(/C=C/C(=O)O)OC2)[C@]2(CC3C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@H]5C(=C34)[C@H]2C=C2C[C@@H](O)CC[C@@]25C)C1=O
InChIInChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1
InChIKeySJCLLYRWNLKFEU-ABUJYTIISA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/0040-4020(95)00328-6)
ChEBI Ontology
Outgoing Relation(s)
Ergophilone A (CHEBI:201075) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-14'-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxospiro[1H-isochromene-5,10'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene]-3-yl]prop-2-enoic acid
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