Summary

IMPPAT Phytochemical identifier: IMPHY003631

Phytochemical name: Valeranone

Synonymous chemical names:
valeranone

External chemical identifiers:
CID:171455, ChEBI:80748

---

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+/m0/s1

InChIKey:
HDVXJTYHXDVWQO-NWANDNLSSA-N

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

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCCCC12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

---

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

---

Chemical structure download