Structure Database (LMSD)

N O O O O
Common Name
1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)
Systematic Name
1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol)
Synonyms
LM ID
LMFA07030001
Formula
C41H71NO4
Exact Mass
Calculate m/z
641.538309
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Cyano esters [FA0703]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
XGMYKLVNSJNGSZ-AUYXYSRISA-N
InChi (Click to copy)
InChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-
SMILES (Click to copy)
O(CC(=C)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)C#N)C(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

KEGG ID
C13845
CHEBI ID
34057
PubChem CID
5282278

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 745.54
Topological Polar Surface Area 76.39
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 13.17
Molar Refractivity 195.50

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Created at
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Updated at
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