Summary

IMPPAT Phytochemical identifier: IMPHY014636

Phytochemical name: p-Coumarylquinic acid

Synonymous chemical names:
p-coumarylquinic acid

External chemical identifiers:
CID:129663365

---

Chemical structure information

SMILES:
O[C@@H]1CC(O)(C[C@H](C1(O)C1Cc2c(O1)cccc2)O)C(=O)O

InChI:
InChI=1S/C15H18O7/c16-10-6-14(20,13(18)19)7-11(17)15(10,21)12-5-8-3-1-2-4-9(8)22-12/h1-4,10-12,16-17,20-21H,5-7H2,(H,18,19)/t10-,11-,12?,14?,15?/m1/s1

InChIKey:
VZJJJDVUISESPE-IQYJPVSDSA-N

DeepSMILES:
O[C@@H]CCO)C[C@H]C6O)CCccO5)cccc6)))))))))O)))C=O)O

Functional groups:
CC(=O)O, CO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(C1CCCCC1)O2

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.585

---

Chemical structure download