Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004860

Phytochemical name: Syringaldehyde

Synonymous chemical names:
syringaldehyde, Syringaldehyde

External chemical identifiers:
CID:CID_8655, ChEMBL:CHEMBL225303, ChEBI:CHEBI:67380, ZINC:ZINC000000152926, FDASRS:2ZR01KTT21, SureChEMBL:SCHEMBL150376, MolPort-000-871-246

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Chemical structure information

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

InChI:
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

InChIKey:
KCDXJAYRVLXPFO-UHFFFAOYSA-N

DeepSMILES:
COcccC=O))ccc6O))OC

Functional groups:
cOC, cC=O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS108703, MSBNK-RIKEN_ReSpect-PS108702, MSBNK-RIKEN_ReSpect-PS108701, MSBNK-RIKEN_ReSpect-PS075204, MSBNK-RIKEN_ReSpect-PS075202, MSBNK-RIKEN_ReSpect-PS075201, MSBNK-RIKEN_ReSpect-PS075203, MSBNK-RIKEN-PR100983, MSBNK-IPB_Halle-PB000622, MSBNK-IPB_Halle-PB000621, MSBNK-IPB_Halle-PB000620, MSBNK-IPB_Halle-PB000619, MSBNK-RIKEN-PR101041

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Phenolic acids (C6-C1), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.714

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Chemical structure download