Summary

IMPPAT Phytochemical identifier: IMPHY009631

Phytochemical name: Valeracetate

Synonymous chemical names:
valeracetate

External chemical identifiers:
CID:131753132, ChEBI:173999

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Chemical structure information

SMILES:
CC(=O)OCC1(C)OC2(C)CCC1CC1C2CCC1C

InChI:
InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3

InChIKey:
DWBIYQVLFODAMM-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC)OCC)CCC6CCC7CCC5C

Functional groups:
COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph/Node level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.678

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Chemical structure download