Structure Database (LMSD)

OH O O O OH HO O HO O O O O N H O OH O
Common Name
Glc-12/10/10/10-gly
Systematic Name
N-((((3R-O-β-d-glucopyranosyl-dodecanoyloxy)-3R-decanoyloxy)-3R-decanoyloxy)-decanoyl)-glycine
Synonyms
LM ID
LMFA07090175
Formula
Exact Mass
Calculate m/z
945.638874
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
INWJZOPLHQBREI-UOXKESHZSA-N
InChi (Click to copy)
InChI=1S/C50H91NO15/c1-5-9-13-17-18-22-26-30-40(65-50-49(61)48(60)47(59)41(36-52)66-50)34-46(58)64-39(29-25-21-16-12-8-4)33-45(57)63-38(28-24-20-15-11-7-3)32-44(56)62-37(27-23-19-14-10-6-2)31-42(53)51-35-43(54)55/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](CCCCCCCCC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCCCCCC)=O)CCCCCCC)(=O)NCC(=O)O

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

Other Databases

PubChem CID

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

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