Structure Database (LMSD)

Common Name
SFE 18:1(9Z)/2:0
Systematic Name
9-Octadecenyl acetate
Synonyms
LM ID
LMFA07010397
Formula
C20H38O2
Exact Mass
Calculate m/z
310.287181
Sum Composition
SFE 20:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alligator sinensis (#38654)
Lipids from the paracloacal glands of the chinese alligator (Alligator sinensis),
Lipids, 1993

String Representations

InChiKey (Click to copy)
GYGAZRPDUOHMAF-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10+
SMILES (Click to copy)
O(C(=O)C)CCCCCCCC/C=C/CCCCCCCC

Other Databases

HMDB ID
HMDB0037127
CHEBI ID
180266
PubChem CID
5367657

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.87
Molar Refractivity 96.58

Admin

Created at
-
Updated at
28th Feb 2025