Structure Database (LMSD)

Common Name
13-sophorosyloxydocosanoic acid
Systematic Name
13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]docosanoic acid
Synonyms
LM ID
LMFA13020004
Formula
C34H64O13
Exact Mass
Calculate m/z
680.434695
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)
OAKLJPBSRRDONB-FCILMWLFSA-N
InChi (Click to copy)
InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/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)O

Other Databases

KEGG ID
C18191
CHEBI ID
26723
PubChem CID
25058164

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 683.67
Topological Polar Surface Area 219.97
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 6.23
Molar Refractivity 178.92

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Created at
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Updated at
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