Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:05:28 UTC
Update Date2022-08-31 06:23:54 UTC
Metabolite IDMMDBc0005515
Metabolite Identification
Common NameColletotric acid
Descriptioncolletotric acid, also known as colletotrate, belongs to the class of organic compounds known as pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group. colletotric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
ColletotrateGenerator
4-[3-(2,4-Dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoateGenerator
Molecular FormulaC28H28O10
Average Mass524.522
Monoisotopic Mass524.168247102
IUPAC Name4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid
Traditional Name4-[3-(2,4-dihydroxy-6-methylbenzoyloxy)-5-methoxy-2,4,6-trimethylbenzoyloxy]-6-hydroxy-2,3-dimethylbenzoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C)C(OC(=O)C2=C(C)C=C(O)C=C2O)=C(C)C(C(=O)OC2=CC(O)=C(C(O)=O)C(C)=C2C)=C1C
InChI Identifier
InChI=1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)
InChI KeyXCQZDTOTILKBSN-UHFFFAOYSA-N