Summary

IMPPAT Phytochemical identifier: IMPHY002922

Phytochemical name: Betanidin

Synonymous chemical names:
betanidin

External chemical identifiers:
CID:25245506

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Chemical structure information

SMILES:
[O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1/C=C/C1=CC(=C(O)O)N[C@@H](C1)C(=O)[O-]

InChI:
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2/b2-1+/t11-,13-/m0/s1

InChIKey:
PHGYRWDYJWBGFA-WODDMCJRSA-L

DeepSMILES:
[O-]C=O)[C@@H]CC=CC=O)C=O)C=C6N9/C=C/C=CC=CO)O))N[C@@H]C6)C=O)[O-]

Functional groups:
CC(=O)[O-], O=C1C=C2CCN(/C=C/C3=CC(=C(O)O)NCC3)C2=CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C(C=CN2CCC3=CC(=O)C(=O)C=C32)CCN1

Scaffold Graph/Node level:
CC1CC(CCN2CCC3CC(O)C(O)CC32)CCN1

Scaffold Graph level:
CC1CCCC(CCC2CCC3CC(C)C(C)CC23)C1

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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-Likeness score: 0.569

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Chemical structure download