Summary

IMPPAT Phytochemical identifier: IMPHY007406

Phytochemical name: (2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid

Synonymous chemical names:
ascorbalamic acid

External chemical identifiers:
CID:90472498

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Chemical structure information

SMILES:
OC1COC(C1O)(O)C1(O)C[C@H](NC1=O)C(=O)O

InChI:
InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/t3-,4?,5?,8?,9?/m0/s1

InChIKey:
FLVJBXHFHKVHJN-NRVMPZMMSA-N

DeepSMILES:
OCCOCC5O))O)CO)C[C@H]NC5=O)))C=O)O

Functional groups:
CC(=O)NC, CC(=O)O, CO, COC(C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCC1C1CCCO1

Scaffold Graph/Node level:
OC1NCCC1C1CCCO1

Scaffold Graph level:
CC1CCCC1C1CCCC1

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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-Likeness score: 1.759

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Chemical structure download