Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012238

Phytochemical name: Sinapaldehyde

Synonymous chemical names:
sinapaldehyde, sinapicaldehyde, sinapyl aldehyde, sinapic aldehyde, Sinapaldehyde

External chemical identifiers:
CID:CID_5280802, ChEMBL:CHEMBL225067, ChEBI:CHEBI:27949, ZINC:ZINC000001530242, SureChEMBL:SCHEMBL197270, MolPort-001-741-244

---

Chemical structure information

SMILES:
COc1cc(/C=C/C=O)cc(c1O)OC

InChI:
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

InChIKey:
CDICDSOGTRCHMG-ONEGZZNKSA-N

DeepSMILES:
COccc/C=C/C=O))))ccc6O))OC

Functional groups:
cOC, c/C=C/C=O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS079107, MSBNK-RIKEN_ReSpect-PS079108, MSBNK-RIKEN_ReSpect-PS079103, MSBNK-Osaka_Univ-OUF00460, MSBNK-RIKEN_ReSpect-PS079101, MSBNK-RIKEN_ReSpect-PS079102

---

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: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.115

---

Chemical structure download