Structure Database (LMSD)

Common Name
Liamocin B1
Systematic Name
Synonyms
LM ID
LMFA00000044
Status
Active
Exact Mass
Calculate m/z
926.58142
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Reference
Structural characterization of novel extracellular liamocins (mannitol oils) produced by Aureobasidium pullulans strain NRRL 50380
Neil P.J.Price, Pennapa Manitchotpisit, Karl E.Vermillion, Michael J.Bowman, Timothy D.Leathers. Carbohydrate Research (2013), 370, 24-32
https://doi.org/10.1016/j.carres.2013.01.014

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

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

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Created at
22nd Oct 2019
Updated at
22nd Oct 2019