Structure database (LMSD)

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LM IDLMFA00000044
Common NameLiamocin B1
Systematic Name-
Synonyms-
Exact Mass
926.5814 (neutral)    Calculate m/z:
FormulaC46H86O18
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID102203990
InChIKeyAEJBPEGONUZZFK-KXXWGKSRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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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 Atoms64Rings0Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
952.02Topological Polar
Surface Area
307.50Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
18
 logP6.95Molar
Refractivity
242.37