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CHEBI:203812 - Neotricone

ChEBI IDCHEBI:203812
ChEBI NameNeotricone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H12O9
Net Charge0
Average Mass372.285
Monoisotopic Mass372.04813
SMILESCc1cc(O)c(C(=O)O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)COC3=O
InChIInChI=1S/C18H12O9/c1-5-3-8(19)11(16(21)22)15-9(5)18(24)27-13-6(2)12(20)10-7(14(13)26-15)4-25-17(10)23/h3,19-20H,4H2,1-2H3,(H,21,22)
InChIKeyMVANNUHXKUVXCX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Phaeographis (ncbitaxon:297881) - DOI (10.1071/ch02194)
Roles Classification
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
Neotricone (CHEBI:203812) is a phthalate ester (CHEBI:35484)
IUPAC Name 
5,13-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxylic acid
Manual XrefsDatabases
78435452ChemSpider