Structure database (LMSD)

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LM IDLMSP01080022
Common NameFumonisin B1 (W)
Systematic Name-
Synonyms-
Exact Mass
721.3885 (neutral)    Calculate m/z:
FormulaC34H59NO15
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID2733487
CHEBI ID38221
InChIKeyUVBUBMSSQKOIBE-DSLOAKGESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-3
0(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)3
5/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+
,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
SMILESC[C@H](N)[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
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
723.77Topological Polar
Surface Area
288.51Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP4.28Molar
Refractivity
180.66