Structure Database (LMSD)

Common Name
(-)-Valeranone
Systematic Name
Synonyms
LM ID
LMPR0103310001
Formula
C15H26O
Exact Mass
Calculate m/z
222.198365
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Valerane sesquiterpenoids [PR010331]

String Representations

InChiKey (Click to copy)
HDVXJTYHXDVWQO-SNPRPXQTSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C[C@@]2(C)CC[C@@H](C(C)C)C[C@@]2(C)C(=O)C1

References

Reference
Fraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2003, 20, 392-413.

Other Databases

PubChem CID
10198387

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 249.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.21
Molar Refractivity 67.25

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Updated at
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