EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:217102 - Hydroberkeleyone B

Default Structure
ChEBI IDCHEBI:217102
ChEBI NameHydroberkeleyone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O8
Net Charge0
Average Mass476.566
Monoisotopic Mass476.24102
SMILESC=C1[C@@]2(C)C[C@@H]3[C@](C)(CC=C(C(C)(C)O)[C@@]3(C)CCC(=O)O)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H36O8/c1-14-23(5)13-16-22(4,11-10-17(27)28)15(21(2,3)32)9-12-24(16,6)26(14,20(31)34-8)19(30)25(7,33)18(23)29/h9,16,32-33H,1,10-13H2,2-8H3,(H,27,28)/t16-,22+,23+,24-,25-,26-/m0/s1
InChIKeyCQJRHJLQZVCBIG-GSISZECUSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies 6A-9 (ncbitaxon:1586111) - DOI (10.1002/ejoc.201701335)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Hydroberkeleyone B (CHEBI:217102) is a dicarboxylic acid (CHEBI:35692)
IUPAC Name 
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid
Manual XrefsDatabases
64808909ChemSpider