Structure database (LMSD)

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LM IDLMSP01080029
Common NameFumonisin C3
Systematic Name-
Synonyms-
Exact Mass
691.3779 (neutral)    Calculate m/z:
FormulaC33H57NO14
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608363
InChIKeyLTKGSCNZLUASHU-SOBJHFRFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-
29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-
26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21+,22+,2
3+,24+,25-,26-,31+/m0/s1
SMILESC(N)[C@@H](O)CCCCCC[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 Atoms48Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
697.68Topological Polar
Surface Area
268.28Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
14
 logP4.64Molar
Refractivity
174.15