Structure database (LMSD)

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LM IDLMSP01080027
Common NameFumonisin C1
Systematic Name-
Synonyms-
Exact Mass
707.3728 (neutral)    Calculate m/z:
FormulaC33H57NO15
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608361
InChIKeyIPHITBYESVEIQT-OQOKJIHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H57NO15/c1-4-5-8-20(3)31(49-30(43)16-22(33(46)47)14-28(40)41)26(48-29(42)15-21(32(44)45)13-27(38)39)12-19(2)11-23(35)9-6-7-10-24(36)17-25(37)18-34/h19-26,31,35-37H,4-18,34H2,1-3H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t19-,20+,21+,22+,23+,24+,25-,26-,31+/m0/s1
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SMILES
C(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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
706.47Topological Polar
Surface Area
288.51Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP3.89Molar
Refractivity
176.05