Structure Database (LMSD)

Common Name
Liamocin A1
Systematic Name
Synonyms
LM ID
LMFA00000047
Formula
C36H68O15
Exact Mass
Calculate m/z
740.455825
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]
Other Fatty Acyls [FA00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aureobasidium pullulans (#5580)
Dothideomycetes (#147541)
Structural characterization of novel extracellular liamocins (mannitol oils) produced by Aureobasidium pullulans strain NRRL 50380.,
Carbohydr Res, 2013
Pubmed ID: 23435167

String Representations

InChiKey (Click to copy)
VVUAHGLHHLVKDR-MGXCTWJYSA-N
InChi (Click to copy)
InChI=1S/C36H68O15/c1-4-7-10-13-24(38)16-25(39)20-33(45)50-29(15-12-9-6-3)18-27(41)21-34(46)51-28(14-11-8-5-2)17-26(40)19-32(44)49-23-31(43)36(48)35(47)30(42)22-37/h24-31,35-43,47-48H,4-23H2,1-3H3/t24?,25?,26?,27?,28?,29?,30-,31-,35-,36-/m1/s1
SMILES (Click to copy)
C(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Other Databases

PubChem CID
102203992

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 755.29
Topological Polar Surface Area 260.97
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 4.75
Molar Refractivity 192.09

Admin

Created at
22nd Oct 2019
Updated at
5th Mar 2021