Summary

IMPPAT Phytochemical identifier: IMPHY003325

Phytochemical name: Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-

Synonymous chemical names:
3-34-dihydroxyphenyllactic acid

External chemical identifiers:
CID:179536, ZINC:ZINC000000895534, SureChEMBL:SCHEMBL5691448

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Chemical structure information

SMILES:
OC(=O)[C@H](Cc1ccc(c(c1)O)O)O

InChI:
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m0/s1

InChIKey:
PAFLSMZLRSPALU-QMMMGPOBSA-N

DeepSMILES:
OC=O)[C@H]Ccccccc6)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: 1.562

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Chemical structure download