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CHEBI:205971 - Chlorotheolide A

Default Structure
ChEBI IDCHEBI:205971
ChEBI NameChlorotheolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H35ClO11
Net Charge0
Average Mass607.052
Monoisotopic Mass606.18679
SMILESCCCCCCCC1=CO[C@]2(O)[C@]3(OC(=O)c4c(O)cc(C)cc4O3)[C@@]3(C(=O)OC)C=C(OC)[C@]2(Cl)[C@]1(C(=O)OC)C3
InChIInChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3/t26-,27+,28-,29-,30+/m0/s1
InChIKeyBFLCOAQRRKCNJI-PBIKNJLJSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - PubMed (27731995)
ChEBI Ontology
Outgoing Relation(s)
Chlorotheolide A (CHEBI:205971) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxospiro[1,3-benzodioxine-2,2'-4-oxatricyclo[5.3.1.03,8]undeca-5,9-diene]-1',7'-dicarboxylate
Manual XrefsDatabases
76789941ChemSpider