Structure Database (LMSD)

Common Name
15-(2'-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)hexadecanoic acid 1',4''-lactone 6',6''-diacetate
Systematic Name
15-{[6-O-acetyl-2-O-(6-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}hexadecanolide
Synonyms
LM ID
LMFA13020005
Formula
C32H54O14
Exact Mass
Calculate m/z
662.35136
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Starmerella apicola (#29830)
Dipodascomycetes (#3239873)
Elucidation of the structure of an unusual cyclic glycolipid from Torulopsis apicola.,
Carbohydr Res, 1990
Pubmed ID: 2081340

String Representations

InChiKey (Click to copy)
IYDINIKMBHTXQB-SBLLRGGNSA-N
InChi (Click to copy)
InChI=1S/C32H54O14/c1-19-15-13-11-9-7-5-4-6-8-10-12-14-16-24(35)45-29-23(18-41-21(3)34)44-31(28(39)27(29)38)46-30-26(37)25(36)22(17-40-20(2)33)43-32(30)42-19/h19,22-23,25-32,36-39H,4-18H2,1-3H3/t19?,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(C)CCCCCCCCCCCCCC(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H]([C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1

Other Databases

PubChem CID
14679363

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 636.42
Topological Polar Surface Area 207.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 5.51
Molar Refractivity 166.55

Admin

Created at
8th Aug 2020
Updated at
24th Aug 2021