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CHEBI:48480 - thermorubin A

ChEBI IDCHEBI:48480
ChEBI Namethermorubin A
Stars
Last Modified14 April 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC32H24O12
Net Charge0
Average Mass600.532
Monoisotopic Mass600.12678
SMILESCOC(=O)c1cc2cc3cc4cc(CC(=O)O)c(C(=O)/C=C(\O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1
InChIInChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
InChIKeyGGEDVBUCHDZLTH-MOSHPQCFSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
thermorubin A (CHEBI:48480) is a dicarboxylic acid monoester (CHEBI:36244)
thermorubin A (CHEBI:48480) is a methyl ester (CHEBI:25248)
thermorubin A (CHEBI:48480) is a naphthoisochromene (CHEBI:50359)
Incoming Relation(s)
thermorubin (CHEBI:48516) has part thermorubin A (CHEBI:48480)
IUPAC Name 
{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
Synonyms  Source
ThermorubinChemIDplus
10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acidChemIDplus
Registry NumbersSources
Beilstein:5232902Beilstein
CAS:37577-75-6ChemIDplus