Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000046
Common NameLiamocin A2
Systematic Name-
Synonyms-
Exact Mass
782.4664 (neutral)    Calculate m/z:
FormulaC38H70O16
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID102203989
InChIKeySYHANUPLAHQNHK-WPJBVWTLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H70O16/c1-5-8-11-14-26(41)17-27(42)19-35(47)53-29(15-12-9-6-2)18-28(43)20-36(48)54-30(16-13-10-7-3)21-31(52-25(4)40)22-34(46)51-24-33(45)38(50)37(49)32(44)23-39/h26-33,37-39,41-45,49-50H,5-24H2,1-4H3/t26?,27?,28?,29?,30?,31?,32-,33-,37-,38-/m1/s1
Click to highlight InChI
SMILES
C(CC(OC(=O)C)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Click to highlight SMILES
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 Atoms54Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
796.04Topological Polar
Surface Area
267.04Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
16
 logP5.32Molar
Refractivity
201.63