Structure Database (LMSD)

O OH O O O OH HO HO O O O O OH O
Common Name
Exophilin B2
Systematic Name
Synonyms
LM ID
LMFA00000050
Formula
C42H76O14
Exact Mass
Calculate m/z
804.52351
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

String Representations

InChiKey (Click to copy)
ZVVTTYZUVBRYKZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)25-40(50)54-35(19-15-11-7-2)23-33(46)26-41(51)55-36(20-16-12-8-3)24-34(47)27-42(52)56-37(21-17-13-9-4)28-38(29-39(48)49)53-30(5)43/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)
SMILES (Click to copy)
C(CC(OC(=O)C)CC(OC(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)O

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

Other Databases

PubChem CID
102203993

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 845.02
Topological Polar Surface Area 223.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 8.91
Molar Refractivity 214.46

Admin

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