Structure Database (LMSD)

O O OH O
Common Name
Octadecyl fumarate
Systematic Name
(2Z)-4-(octadecyloxy)-4-oxobut-2-enoic acid
Synonyms
LM ID
LMFA07010979
Formula
C22H40O4
Exact Mass
Calculate m/z
368.29266
Sum Composition
WE 22:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MHQJUHSHQGQVTM-HNENSFHCSA-N
InChi (Click to copy)
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18-
SMILES (Click to copy)
O=C(O)/C=C\C(OCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

HMDB ID
HMDB0038073
CHEBI ID
169222
PubChem CID
6436905

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 416.40
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.72
Molar Refractivity 107.77

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Created at
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Updated at
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