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CHEBI:90188 - laccaic acid B

ChEBI IDCHEBI:90188
ChEBI Namelaccaic acid B
Stars
DefinitionA tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D
Last Modified12 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC24H16O12
Net Charge0
Average Mass496.380
Monoisotopic Mass496.06418
SMILESO=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)c(-c3cc(CCO)ccc3O)c(O)c(O)c1C2=O
InChIInChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)
InChIKeyBVLPXKYBBOURAF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
laccaic acid B (CHEBI:90188) has role animal metabolite (CHEBI:75767)
laccaic acid B (CHEBI:90188) has role dye (CHEBI:37958)
laccaic acid B (CHEBI:90188) is a oxo dicarboxylic acid (CHEBI:36145)
laccaic acid B (CHEBI:90188) is a polyphenol (CHEBI:26195)
laccaic acid B (CHEBI:90188) is a primary alcohol (CHEBI:15734)
laccaic acid B (CHEBI:90188) is a tetrahydroxyanthraquinone (CHEBI:37496)
Incoming Relation(s)
LAC dye (CHEBI:90184) has part laccaic acid B (CHEBI:90188)
IUPAC Name 
3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid
Registry NumbersSources
Reaxys:2230802Reaxys
CAS:17249-00-2ChemIDplus
Citations