Summary

IMPPAT Phytochemical identifier: IMPHY007500

Phytochemical name: 7betaH-Retronecanol

Synonymous chemical names:
retronecanol

External chemical identifiers:
CID:6453944

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Chemical structure information

SMILES:
C[C@H]1CCN2[C@H]1[C@@H](O)CC2

InChI:
InChI=1S/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m0/s1

InChIKey:
PGMBNUMLNAJSJR-BIIVOSGPSA-N

DeepSMILES:
C[C@H]CCN[C@H]5[C@@H]O)CC5

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids, Quinolizidine alkaloids

NP-Likeness score: 1.479

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Chemical structure download