Summary

IMPPAT Phytochemical identifier: IMPHY003638

Phytochemical name: (-)-Valeranone

Synonymous chemical names:
(-)-valeranone, jatamansone

External chemical identifiers:
CID:10198387, FDASRS:2918O3S3MS

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@]2([C@](C1)(C)C(=O)CCC2)C)C

InChI:
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1

InChIKey:
HDVXJTYHXDVWQO-SNPRPXQTSA-N

DeepSMILES:
CC[C@@H]CC[C@][C@]C6)C)C=O)CCC6)))))C)))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCCCC12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Valerane sesquiterpenoids

NP-Likeness score: 2.162

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Chemical structure download