Structure Database (LMSD)
Common Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-octatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-octatetracontanoic acid
Synonyms
LM ID
LMFA01160096
Formula
Exact Mass
Calculate m/z
1029.04386
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-octatetracontanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BIUFDHMWMXVRPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C69H136O4/c1-4-6-8-10-12-14-16-18-20-22-29-33-37-41-45-49-53-57-61-65(69(71)72)66(70)62-58-54-50-46-42-38-34-30-27-25-23-24-26-28-31-35-39-43-47-51-55-59-63-67-68(73-67)64(3)60-56-52-48-44-40-36-32-21-19-17-15-13-11-9-7-5-2/h64-68,70H,4-63H2,1-3H3,(H,71,72)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
1
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1222.42
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
24.76
Molar Refractivity
324.86
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Created at
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Updated at
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