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CHEBI:200896 - Berkelic acid

ChEBI IDCHEBI:200896
ChEBI NameBerkelic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O9
Net Charge0
Average Mass532.630
Monoisotopic Mass532.26723
SMILESCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2C(C[C@]2(OC[C@H](CC(=O)C(C)(CC)C(=O)OC)[C@H]2C)O3)O1
InChIInChI=1S/C29H40O9/c1-6-8-9-10-19-11-17-12-20(30)24(26(32)33)25-23(17)21(37-19)14-29(38-25)16(3)18(15-36-29)13-22(31)28(4,7-2)27(34)35-5/h12,16,18-19,21,30H,6-11,13-15H2,1-5H3,(H,32,33)/t16-,18+,19-,21?,28?,29+/m1/s1
InChIKeyKUPCHRRTAPZASB-YKVDFVGGSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (16808526)
ChEBI Ontology
Outgoing Relation(s)
Berkelic acid (CHEBI:200896) is a benzenes (CHEBI:22712)
Berkelic acid (CHEBI:200896) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3S,3'R,4'R,7R)-11-hydroxy-4'-(3-methoxycarbonyl-3-methyl-2-oxopentyl)-3'-methyl-7-pentylspiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,2'-oxolane]-12-carboxylic acid
Manual XrefsDatabases
78436691ChemSpider