Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001073

Phytochemical name: Sinapic acid

Synonymous chemical names:
sinapinic acid, sinapic, 4-hydroxy-35-dimethoxycinnamic acid, sinapic acid, 4-hydroxy-3,5-dimethoxycinnamic-acid, 35-dimethoxy-4-hydroxycinnamic acid, Sinapic acid, sinapic acids

External chemical identifiers:
CID:CID_637775, ChEMBL:CHEMBL109341, ChEBI:CHEBI:15714, ZINC:ZINC000000153654, FDASRS:P0I60993EC, SureChEMBL:SCHEMBL37312, MolPort-000-154-620

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Chemical structure information

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

InChI:
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChIKey:
PCMORTLOPMLEFB-ONEGZZNKSA-N

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

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

Link to spectral information:
MSBNK-RIKEN-PR307075, MSBNK-RIKEN-PR307073, MSBNK-RIKEN-PR307071, MSBNK-RIKEN-PR307068, MSBNK-RIKEN-PR307065, MSBNK-RIKEN-PR303372, MSBNK-RIKEN-PR303375, MSBNK-RIKEN-PR307078, MSBNK-RIKEN-PR303369, MSBNK-RIKEN-PR303363, MSBNK-RIKEN-PR303366, MSBNK-RIKEN_ReSpect-PS108807, MSBNK-RIKEN-PR307081, MSBNK-RIKEN_ReSpect-PS108801, MSBNK-RIKEN-PR307086, MSBNK-RIKEN-PR307089, MSBNK-RIKEN-PR307092, MSBNK-RIKEN-PR309001, MSBNK-RIKEN-PR311176, MSBNK-RIKEN_ReSpect-PS015601, MSBNK-RIKEN_ReSpect-PS015602, MSBNK-RIKEN_ReSpect-PS045301, MSBNK-RIKEN_ReSpect-PS045302, MSBNK-RIKEN_ReSpect-PS045307, MSBNK-RIKEN_ReSpect-PS108802, MSBNK-RIKEN-PR303360, MSBNK-RIKEN-PR307083, MSBNK-RIKEN-PR303357, MSBNK-RIKEN-PR307062, MSBNK-RIKEN-PR303351, MSBNK-RIKEN-PR303354, MSBNK-BGC_Munich-RP017401, MSBNK-BGC_Munich-RP017402, MSBNK-BGC_Munich-RP017403, MSBNK-BGC_Munich-RP017411, MSBNK-BGC_Munich-RP017412, MSBNK-BGC_Munich-RP017413, MSBNK-Fac_Eng_Univ_Tokyo-JP007240, MSBNK-Kazusa-KZ000073, MSBNK-Keio_Univ-KO001822, MSBNK-Keio_Univ-KO001824, MSBNK-Keio_Univ-KO001825, MSBNK-Keio_Univ-KO001826, MSBNK-Keio_Univ-KO001823, MSBNK-Osaka_MCHRI-MCH00015, MSBNK-RIKEN-PR303348, MSBNK-RIKEN-PR303345, MSBNK-Osaka_MCHRI-MCH00014, MSBNK-RIKEN-PR101042, MSBNK-RIKEN-PR100984, MSBNK-RIKEN-PR100527, MSBNK-RIKEN-PR303342, MSBNK-RIKEN-PR020014, MSBNK-RIKEN-PR010130, MSBNK-RIKEN-PR010129, MSBNK-Osaka_Univ-OUF00459, MSBNK-RIKEN-PR100093

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic 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: 0.76

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Chemical structure download