Structure Database (LMSD)

Common Name
13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate
Systematic Name
13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate
Synonyms
LM ID
LMFA07010407
Formula
C27H42O2
Exact Mass
Calculate m/z
398.31848
Sum Composition
SFE 27:6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

String Representations

InChiKey (Click to copy)
LWTBVVYDHCHHOE-HYPSEFPRSA-N
InChi (Click to copy)
InChI=1S/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
SMILES (Click to copy)
O(C(=O)C)CCCCCCCCCCC#C/C=C/C=C/C/C=C\C=C/CCCC

Other Databases

CHEBI ID
186698
PubChem CID
44256562

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 474.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 8.15
Molar Refractivity 127.15

Admin

Created at
-
Updated at
6th Jun 2022