Structure Database (LMSD)

OH O O OH OH HO OH OH OH OH O O OH O O OH O O
Common Name
Liamocin B1
Systematic Name
Synonyms
LM ID
LMFA00000044
Formula
C46H86O18
Exact Mass
Calculate m/z
926.58142
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AEJBPEGONUZZFK-KXXWGKSRSA-N
InChi (Click to copy)
InChI=1S/C46H86O18/c1-5-9-13-17-31(48)21-32(49)26-42(56)62-37(19-15-11-7-3)23-34(51)28-44(58)64-38(20-16-12-8-4)24-35(52)27-43(57)63-36(18-14-10-6-2)22-33(50)25-41(55)61-30-40(54)46(60)45(59)39(53)29-47/h31-40,45-54,59-60H,5-30H2,1-4H3/t31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,45-,46-/m1/s1
SMILES (Click to copy)
C(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

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
102203990

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 952.02
Topological Polar Surface Area 307.50
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 6.95
Molar Refractivity 242.37

Admin

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