EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205976 - Chlorotheolide B

Default Structure
ChEBI IDCHEBI:205976
ChEBI NameChlorotheolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H31ClO10
Net Charge0
Average Mass575.010
Monoisotopic Mass574.16057
SMILESCCCCCCCC1=COC(=O)[C@]12C[C@]1(C(=O)OC)C=C(OC)[C@@]2(Cl)C(=O)[C@]12OC(=O)c1c(O)cc(C)cc1O2
InChIInChI=1S/C29H31ClO10/c1-5-6-7-8-9-10-17-14-38-25(35)27(17)15-26(24(34)37-4)13-20(36-3)28(27,30)23(33)29(26)39-19-12-16(2)11-18(31)21(19)22(32)40-29/h11-14,31H,5-10,15H2,1-4H3/t26-,27-,28+,29-/m0/s1
InChIKeyNIAIYYLCQCGINE-FKWFRFQNSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - PubMed (27731995)
ChEBI Ontology
Outgoing Relation(s)
Chlorotheolide B (CHEBI:205976) is a carbonyl compound (CHEBI:36586)
Manual XrefsDatabases
76800499ChemSpider