Summary

IMPPAT Phytochemical identifier: IMPHY012454

Phytochemical name: (2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

Synonymous chemical names:
o-(beta-d-glucopyranosyl)-l-tyrosine, tyrosine glucoside

External chemical identifiers:
CID:193760, ZINC:ZINC000028642631

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C[C@@H](C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H21NO8/c16-9(14(21)22)5-7-1-3-8(4-2-7)23-15-13(20)12(19)11(18)10(6-17)24-15/h1-4,9-13,15,17-20H,5-6,16H2,(H,21,22)/t9-,10+,11+,12-,13+,15+/m0/s1

InChIKey:
JZAFZYMRELRTKL-MYMCGMNMSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C[C@@H]C=O)O))N))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CN, CO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.686

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Chemical structure download