Summary

IMPPAT Phytochemical identifier: IMPHY004676

Phytochemical name: Betalamic acid

Synonymous chemical names:
betalamic acid

External chemical identifiers:
CID:5281176, ChEMBL:CHEMBL2062984, ChEBI:27483, SureChEMBL:SCHEMBL2186623

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Chemical structure information

SMILES:
O=C/C=C/1C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1

InChIKey:
YQDKULBMDMPFLH-FSRBREEPSA-N

DeepSMILES:
O=C/C=CC[C@H]NC=C6)C=O)O))))C=O)O

Functional groups:
CC(=O)O, O=C/C=C1/C=C(C(=O)O)NCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CNCC1

Scaffold Graph/Node level:
CC1CCNCC1

Scaffold Graph level:
CC1CCCCC1

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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: 2.269

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Chemical structure download