Structure Database (LMSD)

Common Name
Glc-10/10/10/12-gly
Systematic Name
N-((((3R-O-β-d-glucopyranosyl-decanoyloxy)-3R-decanoyloxy)-3R-decanoyloxy)-dodecanoyl)-glycine
Synonyms
LM ID
LMFA07090174
Formula
C50H91NO15
Exact Mass
Calculate m/z
945.638874
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)
QPVZTXOMMUJWCI-UOXKESHZSA-N
InChi (Click to copy)
InChI=1S/C50H91NO15/c1-5-9-13-17-18-22-26-27-37(31-42(53)51-35-43(54)55)62-44(56)32-38(28-23-19-14-10-6-2)63-45(57)33-39(29-24-20-15-11-7-3)64-46(58)34-40(30-25-21-16-12-8-4)65-50-49(61)48(60)47(59)41(36-52)66-50/h37-41,47-50,52,59-61H,5-36H2,1-4H3,(H,51,53)(H,54,55)/t37-,38-,39-,40-,41-,47-,48+,49-,50-/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](CCCCCCC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCCCCCC)=O)CCCCCCCCC)(=O)NCC(=O)O

Other Databases

PubChem CID
171117764

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 1
Aromatic Rings
Rotatable Bonds 45
Van der Waals Molecular Volume 990.85
Topological Polar Surface Area 246.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 11.04
Molar Refractivity 255.72

Admin

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