Structure Database (LMSD)

Common Name
Glc-6/10/10/10-gly
Systematic Name
N-((((3R-O-β-d-glucopyranosyl-hexanoyloxy)-3R-decanoyloxy)-3R-decanoyloxy)-decanoyl)-glycine
Synonyms
LM ID
LMFA07090169
Formula
C44H79NO15
Exact Mass
Calculate m/z
861.544974
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alcanivorax borkumensis (#59754)
Gammaproteobacteria (#1236)
Identification and quantification of biosurfactants produced by the marine bacterium Alcanivorax borkumensis by hyphenated techniques.,
Anal Bioanal Chem, 2023
Pubmed ID: 37819435

String Representations

InChiKey (Click to copy)
ADYCYEGLZQJETF-SODBSBPHSA-N
InChi (Click to copy)
InChI=1S/C44H79NO15/c1-5-9-12-15-18-22-32(25-36(47)45-29-37(48)49)56-39(51)27-33(23-19-16-13-10-6-2)58-40(52)28-34(24-20-17-14-11-7-3)57-38(50)26-31(21-8-4)59-44-43(55)42(54)41(53)35(30-46)60-44/h31-35,41-44,46,53-55H,5-30H2,1-4H3,(H,45,47)(H,48,49)/t31-,32-,33-,34-,35-,41-,42+,43-,44-/m1/s1
SMILES (Click to copy)
C(C[C@H](OC(C[C@H](OC(=O)C[C@@H](CCCCCCC)OC(=O)C[C@@H](CCC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCCCCCC)=O)CCCCCCC)(=O)NCC(=O)O

Other Databases

PubChem CID
171117759

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings
Rotatable Bonds 39
Van der Waals Molecular Volume 887.05
Topological Polar Surface Area 246.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 8.70
Molar Refractivity 228.02

Admin

Created at
17th Oct 2023
Updated at
17th Oct 2023