Structure database (LMSD)

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LM IDLMFA00000050
Common NameExophilin B2
Systematic Name-
Synonyms-
Exact Mass
804.5235 (neutral)    Calculate m/z:
FormulaC42H76O14
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID102203993
InChIKeyZVVTTYZUVBRYKZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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)
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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)O
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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 Atoms56Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
845.02Topological Polar
Surface Area
223.42Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
14
 logP8.91Molar
Refractivity
214.46