Summary

IMPPAT Phytochemical identifier: IMPHY005945

Phytochemical name: 3-Acetoxy-6-hydroxytropane

Synonymous chemical names:
3-acetoxy-6-hydroxytropane

External chemical identifiers:
CID:565059

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Chemical structure information

SMILES:
CC(=O)OC1CC2CC(C(C1)N2C)O

InChI:
InChI=1S/C10H17NO3/c1-6(12)14-8-3-7-4-10(13)9(5-8)11(7)2/h7-10,13H,3-5H2,1-2H3

InChIKey:
IQJHMKLTWPJIHO-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCCC7)N5C)))O

Functional groups:
CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 2.674

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Chemical structure download