Structure Database (LMSD)

Common Name
Glc-8/10/10/10-gly
Systematic Name
N-((((3R-O-β-d-glucopyranosyl-octanoyloxy)-3R-decanoyloxy)-3R-decanoyloxy)-decanoyl)-glycine
Synonyms
LM ID
LMFA07090172
Formula
C46H83NO15
Exact Mass
Calculate m/z
889.576274
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)
YBXJCNOQGUZXOL-WCEUJZSTSA-N
InChi (Click to copy)
InChI=1S/C46H83NO15/c1-5-9-13-16-20-24-33(27-38(49)47-31-39(50)51)58-40(52)28-34(25-21-17-14-10-6-2)59-41(53)29-35(26-22-18-15-11-7-3)60-42(54)30-36(23-19-12-8-4)61-46-45(57)44(56)43(55)37(32-48)62-46/h33-37,43-46,48,55-57H,5-32H2,1-4H3,(H,47,49)(H,50,51)/t33-,34-,35-,36-,37-,43-,44+,45-,46-/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](CCCCC)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
171117762

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings
Rotatable Bonds 41
Van der Waals Molecular Volume 921.65
Topological Polar Surface Area 246.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 9.48
Molar Refractivity 237.25

Admin

Created at
18th Oct 2023
Updated at
18th Oct 2023