Structure Database (LMSD)

Common Name
Neryl valerate
Systematic Name
(2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate
Synonyms
LM ID
LMFA07010899
Formula
C15H26O2
Exact Mass
Calculate m/z
238.19328
Sum Composition
WE 15:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Artemisia arborescens (#72386)
Magnoliopsida (#3398)
Constituents of Essential Oil of Artemisia arborescens,
Planta Med, 1983

String Representations

InChiKey (Click to copy)
CVSWGLSBJFKWMW-KAMYIIQDSA-N
InChi (Click to copy)
InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11-
SMILES (Click to copy)
C/C(=C/COC(=O)CCCC)/CC/C=C(/C)\C

Other Databases

HMDB ID
HMDB0040281
PubChem CID
6436375

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 277.72
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.70
Molar Refractivity 73.40

Admin

Created at
-
Updated at
19th Jun 2024