Summary

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

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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

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Synonymous chemical names:
pendine

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

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Chemical structure download