Structure database (LMSD)

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LM IDLMSP01080030
Common NameFumonisin C4
Systematic Name-
Synonyms-
Exact Mass
675.3830 (neutral)    Calculate m/z:
FormulaC33H57NO13
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608364
InChIKeyXRBVYXJCGATDLV-RVOPWPSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H57NO13/c1-4-5-13-22(3)31(47-30(41)19-24(33(44)45)17-28(38)39)26(46-29(40)18-23(32(42)43)16-27(36)37)15-21(2)12-10-8-6-7-9-11-14-25(35)20-34/h21-26,31,35H,4-20,34H2,1-3H3,(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t21-,22+,23+,24+,25-,26-,31+/m0/s1
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SMILES
C(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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
688.89Topological Polar
Surface Area
248.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP5.38Molar
Refractivity
172.24