Summary

IMPPAT Phytochemical identifier: IMPHY007384

Phytochemical name: 2-(4-Hydroxybenzyl)-malate

Synonymous chemical names:
2-(4-hydroxy-benzyl)-malic-acid, malic acid, 2(4-hydroxybenzyl)

External chemical identifiers:
CID:91820194

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Chemical structure information

SMILES:
[O-]C(=O)[C@](Cc1ccc(cc1)O)(CC(=O)[O-])O

InChI:
InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1

InChIKey:
XLGKDRSWPCQYAB-NSHDSACASA-L

DeepSMILES:
[O-]C=O)[C@]Ccccccc6))O))))))CC=O)[O-])))O

Functional groups:
CC(=O)[O-], CO, cO

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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: Phenylpropanoic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.579

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Chemical structure download