Structure Database (LMSD)

Common Name
25-O-(2''-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-25-hydroxy-11E-eicosenoic acid
Systematic Name
25-O-(2''-β-D-glucopyranosyl-β-D-glucopyranosyl)-25-hydroxy-11E-eicosenoic acid
Synonyms
LM ID
LMFA13020001
Status
Active
Exact Mass
Calculate m/z
650.387745
Formula
C32H58O13
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ZGTLVQXUJGZUAO-DRINOWKKSA-N
InChi (Click to copy)
InChI=1S/C32H58O13/c1-21(17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(35)36)42-32-30(28(40)26(38)23(20-34)44-32)45-31-29(41)27(39)25(37)22(19-33)43-31/h3,5,21-23,25-34,37-41H,2,4,6-20H2,1H3,(H,35,36)/b5-3+/t21?,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
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)C(CCCCCC/C=C/CCCCCCCCCC(O)=O)C

References

Other Databases

PubChem CID
42607366

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 646.43
Topological Polar Surface Area 219.97
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 5.23
Molar Refractivity 169.59

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Created at
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Updated at
24th Aug 2021