Structure Database (LMSD)

Common Name
methyl 13-sophorosyloxydocosanoate
Systematic Name
methyl 13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]docosanoate
Synonyms
LM ID
LMFA13020002
Formula
C35H66O13
Exact Mass
Calculate m/z
694.450345
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)
NKQRPULMZRZDJA-IPORWCFUSA-N
InChi (Click to copy)
InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1
SMILES (Click to copy)
C(C(CCCCCCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCCCCCC(=O)OC

Other Databases

CHEBI ID
51077
PubChem CID
25058168

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 700.97
Topological Polar Surface Area 208.97
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 6.32
Molar Refractivity 183.30

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Created at
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Updated at
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