Structure Database (LMSD)

Common Name
13-sophorosyloxydocosanoate 6',6''-diacetate
Systematic Name
13-{[6-O-acetyl-2-O-(6-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}docosanoic acid
Synonyms
  • 13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate
  • hydroxydocosanoic acid sophoroside
LM ID
LMFA13020003
Formula
C38H68O15
Exact Mass
Calculate m/z
764.455825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Sophorolipids [FA1302]

String Representations

InChiKey (Click to copy)
LGIFCELMJBBHMO-SGQFWHNCSA-N
InChi (Click to copy)
InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1
SMILES (Click to copy)
C(C(CCCCCCCCC)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCCCCCC(=O)O

Other Databases

CHEBI ID
51078
PubChem CID
3082161

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 765.17
Topological Polar Surface Area 232.11
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 7.37
Molar Refractivity 198.01

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Created at
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Updated at
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