Summary

IMPPAT Phytochemical identifier: IMPHY010087

Phytochemical name: Betanine

Synonymous chemical names:
betanin

External chemical identifiers:
CID:6540685, ZINC:ZINC000059206516, FDASRS:5YJC992ZP6, SureChEMBL:SCHEMBL341294, MolPort-046-683-296

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1

InChIKey:
CTMLKIKAUFEMLE-FTNGGYTGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccC[C@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CO, cN(C)/C=C/C1=CC(C(=O)O)=NCC1, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CN1CCc2cc(OC3CCCCO3)ccc21)C1=CC=NCC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids

NP-Likeness score: 1.365

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Chemical structure download