Structure Database (LMSD)

O O
Common Name
21-methyl tricosanyl oleate
Systematic Name
21-methyl tricosanyl 9Z-octadecenoate
Synonyms
  • WE(23:0(21Me)/18:1(9Z))
LM ID
LMFA07011103
Formula
C42H82O2
Exact Mass
Calculate m/z
618.63148
Sum Composition
WE 42:1
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
HULCDFXZBJGGQD-ATVHPVEESA-N
InChi (Click to copy)
InChI=1S/C42H82O2/c1-4-6-7-8-9-10-11-12-17-21-24-27-30-33-36-39-42(43)44-40-37-34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-35-38-41(3)5-2/h12,17,41H,4-11,13-16,18-40H2,1-3H3/b17-12-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCCCCC(C)CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Tear film lipids.,
Exp Eye Res, 2013
Pubmed ID: 23769846

Other Databases

PubChem CID
134812244

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 747.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.31
Molar Refractivity 198.08

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Created at
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Updated at
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