Summary

IMPPAT Phytochemical identifier: IMPHY009572

Phytochemical name: Dicaffeyltartaric acid

Synonymous chemical names:
dicaffeyltartaric acid

External chemical identifiers:
CID:129667515

---

Chemical structure information

SMILES:
OC(=O)C(C(C(=O)O)(C/C=C/c1ccc(c(c1)O)O)O)(C/C=C/c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C22H22O10/c23-15-7-5-13(11-17(15)25)3-1-9-21(31,19(27)28)22(32,20(29)30)10-2-4-14-6-8-16(24)18(26)12-14/h1-8,11-12,23-26,31-32H,9-10H2,(H,27,28)(H,29,30)/b3-1+,4-2+

InChIKey:
PWORHPPYXQRUEI-ZPUQHVIOSA-N

DeepSMILES:
OC=O)CCC=O)O))C/C=C/cccccc6)O))O))))))))O))C/C=C/cccccc6)O))O))))))))O

Functional groups:
CC(=O)O, CO, c/C=C/C, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)CCCCC=Cc1ccccc1

Scaffold Graph/Node level:
C(CCCCC1CCCCC1)CCCC1CCCCC1

Scaffold Graph level:
C(CCCCC1CCCCC1)CCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Medium-chain hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.573

---

Chemical structure download