Summary

IMPPAT Phytochemical identifier: IMPHY007402

Phytochemical name: m-Trigallic acid

Synonymous chemical names:
m-trigallic acid, trigallic acid, trigallic acid, m-

External chemical identifiers:
CID:90470472, SureChEMBL:SCHEMBL21584439

---

Chemical structure information

SMILES:
O=C(c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O

InChI:
InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)

InChIKey:
QUXNYZHQBWMPNX-UHFFFAOYSA-N

DeepSMILES:
O=CcccOC=O)cccO)ccc6)O))O)))))))ccc6)O))O)))))Occcccc6O))O)))C=O)O

Functional groups:
cC(=O)O, cO, cOC(c)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1cccc(C(=O)Oc2ccccc2)c1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCC(C(O)OC2CCCCC2)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(C(C)CC2CCCCC2)C1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Depsides and depsidones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Depsides

NP-Likeness score: 0.502

---

Chemical structure download