Summary

IMPPAT Phytochemical identifier: IMPHY009948

Phytochemical name: Mandelic acid

Synonymous chemical names:
mandelic acid

External chemical identifiers:
CID:1292, ChEMBL:CHEMBL1609, ChEBI:35825, FDASRS:NH496X0UJX, SureChEMBL:SCHEMBL1050, MolPort-000-144-484

---

Chemical structure information

SMILES:
OC(c1ccccc1)C(=O)O

InChI:
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

InChIKey:
IWYDHOAUDWTVEP-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6))))))C=O)O

Functional groups:
CC(=O)O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.37

---

Chemical structure download