Structure Database (LMSD)

Common Name
2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
Systematic Name
2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
Synonyms
  • Acetylenic acids
LM ID
LMFA00000001
Formula
C40H66O5
Exact Mass
Calculate m/z
626.491025
Sum Composition
FA 40:7;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
VOGBKCAANIAXCI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3
SMILES (Click to copy)
C(C(OC)CCC#CCCCCCC(C)CCCCC=C)(=O)OC(C(OC)CCC#CCCCCCC(C)CCCCC=C)=O

Other Databases

CHEBI ID
178363
PubChem CID
10930192

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 723.39
Topological Polar Surface Area 61.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 10.89
Molar Refractivity 189.56

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Created at
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Updated at
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