Summary

IMPPAT Phytochemical identifier: IMPHY013739

Phytochemical name: Pentolinium tartrate

Synonymous chemical names:
pendine

External chemical identifiers:
CID:5849, ChEMBL:CHEMBL1318287, ChEBI:55326, FDASRS:953357GACY, SureChEMBL:SCHEMBL309647

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Chemical structure information

SMILES:
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.[O-]C(=O)[C@@H]([C@H](C(=O)O)O)O.[O-]C(=O)[C@@H]([C@H](C(=O)O)O)O

InChI:
InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1

InChIKey:
HSMKTIKKPMTUQH-WBPXWQEISA-L

DeepSMILES:
C[N+]CCCCC[N+]C)CCCC5))))))))))CCCC5.[O-]C=O)[C@@H][C@H]C=O)O))O))O.[O-]C=O)[C@@H][C@H]C=O)O))O))O

Functional groups:
CC(=O)O, CC(=O)[O-], CO, C[N+](C)(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CC[NH+]1CCCC1)CC[NH+]1CCCC1

Scaffold Graph/Node level:
C(CCN1CCCC1)CCN1CCCC1

Scaffold Graph level:
C(CCC1CCCC1)CCC1CCCC1

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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: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 0.247

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Chemical structure download