Structure Database (LMSD)

Common Name
13-(beta-D-glucosyloxy)docosanoic acid
Systematic Name
13-(β-D-glucopyranosyloxy)docosanoic acid
Synonyms
LM ID
LMFA13010054
Formula
C28H54O8
Exact Mass
Calculate m/z
518.38187
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
MVSYTBQOJXSHFZ-SFOFOFCKSA-N
InChi (Click to copy)
InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1
SMILES (Click to copy)
C(=O)(O)CCCCCCCCCCCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCCCC

Other Databases

KEGG ID
C04103
CHEBI ID
36486
PubChem CID
440222

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 548.28
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 6.69
Molar Refractivity 143.24

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Created at
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Updated at
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