Structure Database (LMSD)

Common Name
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
Systematic Name
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
Synonyms
LM ID
LMFA01160004
Formula
C80H156O5
Exact Mass
Calculate m/z
1197.195275
Sum Composition
FA 80:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
GSDWNFKYFGGJJH-WCWDXBQESA-N
InChi (Click to copy)
InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
SMILES (Click to copy)
OC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
59476
PubChem CID
45480554

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 0
Aromatic Rings 0
Rotatable Bonds 76
Van der Waals Molecular Volume 1428.59
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 28.46
Molar Refractivity 377.39

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Created at
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Updated at
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