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CHEBI:217848 - Ergophilone B

Default Structure
ChEBI IDCHEBI:217848
ChEBI NameErgophilone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H58O10
Net Charge0
Average Mass806.993
Monoisotopic Mass806.40300
SMILESCc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C([C@H]3[C@H](C(=O)O)[C@H]4C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]5(C)CC[C@H]6C(=C45)[C@H]3C=C3C[C@@H](O)CC[C@@]36C)OC=C2C1=O
InChIInChI=1S/C49H58O10/c1-23(2)24(3)9-10-25(4)35-21-32-42(45(55)56)41(31-19-28-18-29(50)11-13-47(28,6)34-12-14-48(35,7)43(32)40(31)34)37-16-27-17-38(53)49(8,44(54)33(27)22-58-37)59-46(57)39-26(5)15-30(51)20-36(39)52/h9-10,15-17,19-20,22-25,29,31-32,34-35,41-42,50-52H,11-14,18,21H2,1-8H3,(H,55,56)/b10-9+/t24-,25+,29-,31+,32+,34-,35+,41-,42+,47-,48+,49+/m0/s1
InChIKeyODAAVVLSJCNFIV-RDQDZTDASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/0040-4020(95)00328-6)
ChEBI Ontology
Outgoing Relation(s)
Ergophilone B (CHEBI:217848) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene-11-carboxylic acid
Manual XrefsDatabases
8072930ChemSpider