Structure Database (LMSD)

Common Name
(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
Systematic Name
(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
Synonyms
LM ID
LMFA01030942
Formula
C60H116O3
Exact Mass
Calculate m/z
884.892445
Sum Composition
FA 60:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
ICBYOMZTPOFWIV-QJDRYTGRSA-N
InChi (Click to copy)
InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1
SMILES (Click to copy)
C(=C/CCCCCCCCCCCCCCCCCC)/CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(O)=O)O

Other Databases

CHEBI ID
59553
PubChem CID
45480618

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1065.01
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 21.38
Molar Refractivity 282.74

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Created at
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Updated at
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