Structure Database (LMSD)

Common Name
Glc-10/10/10/10-gly
Systematic Name
N-((((3R-O-β-d-glucopyranosyl-decanoyloxy)-3R-decanoyloxy)-3R-decanoyloxy)-decanoyl)-glycine
Synonyms
LM ID
LMFA07090168
Formula
C48H87NO15
Exact Mass
Calculate m/z
917.607574
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)
QFGBVAVVDCEQRP-QIFDDHGCSA-N
InChi (Click to copy)
InChI=1S/C48H87NO15/c1-5-9-13-17-21-25-35(29-40(51)49-33-41(52)53)60-42(54)30-36(26-22-18-14-10-6-2)61-43(55)31-37(27-23-19-15-11-7-3)62-44(56)32-38(28-24-20-16-12-8-4)63-48-47(59)46(58)45(57)39(34-50)64-48/h35-39,45-48,50,57-59H,5-34H2,1-4H3,(H,49,51)(H,52,53)/t35-,36-,37-,38-,39-,45-,46+,47-,48-/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)CCCCCCC)(=O)NCC(=O)O

Other Databases

PubChem CID
171117758

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 1
Aromatic Rings
Rotatable Bonds 43
Van der Waals Molecular Volume 956.25
Topological Polar Surface Area 246.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 10.26
Molar Refractivity 246.49

Admin

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