Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01080026
Common NameFumonisin A1
Systematic Name-
Synonyms-
Exact Mass
763.3990 (neutral)    Calculate m/z:
FormulaC36H61NO16
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608360
InChIKeyADACAMXIRQREOB-LOQLDBEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-
32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)
37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,
49)(H,50,51)/t20-,21+,22-,24+,25+,26+,27+,28-,29-,34+/m0/s1
SMILESC[C@H](NC(=O)C)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)C[C@H](OC(=O)C[C@H](C(O)=
O)CC(=O)O)[C@H](OC(=O)C[C@H](C(O)=O)CC(=O)O)[C@H](C)CCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
764.52Topological Polar
Surface Area
291.59Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
16
 logP4.46Molar
Refractivity
190.29