Structure database (LMSD)

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LM IDLMFA00000045
Common NameLiamocin B2
Systematic Name-
Synonyms-
Exact Mass
968.5920 (neutral)    Calculate m/z:
FormulaC48H88O19
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID-
InChIKeySOGLLJQMDVDVFY-DABPNMDRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
ReferencesStructural 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
Calculated physicochemical properties (?):
 Heavy Atoms67Rings0Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
992.77Topological Polar
Surface Area
313.57Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
19
 logP7.52Molar
Refractivity
251.92