Structure Database (LMSD)

Common Name
Liamocin B2
Systematic Name
Synonyms
LM ID
LMFA00000045
Status
Active
Exact Mass
Calculate m/z
968.591985
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)
SOGLLJQMDVDVFY-DABPNMDRSA-N
InChi (Click to copy)
InChI=1S/C48H88O19/c1-6-10-14-18-33(51)22-34(52)25-44(58)65-37(19-15-11-7-2)23-35(53)26-45(59)66-38(20-16-12-8-3)24-36(54)27-46(60)67-39(21-17-13-9-4)28-40(64-32(5)50)29-43(57)63-31-42(56)48(62)47(61)41(55)30-49/h33-42,47-49,51-56,61-62H,6-31H2,1-5H3/t33?,34?,35?,36?,37?,38?,39?,40?,41-,42-,47-,48-/m1/s1
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)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

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 992.77
Topological Polar Surface Area 313.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 7.52
Molar Refractivity 251.92

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