Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01080025
Common NameFumonisin B4
Systematic Name-
Synonyms-
Exact Mass
689.3986 (neutral)    Calculate m/z:
FormulaC34H59NO13
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608359
InChIKeyWYYKRDVIBOEORL-JLCKPESSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-
30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-
27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,
25+,26-,27-,32+/m0/s1
SMILESC[C@H](N)[C@@H](O)CCCCCCCC[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
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
706.19Topological Polar
Surface Area
248.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP5.77Molar
Refractivity
176.86