Structure database (LMSD)

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LM IDLMSP01080037
Common NameCalyxinin
Systematic Name(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Synonyms-
Exact Mass
486.4397 (neutral)    Calculate m/z:
FormulaC28H58N2O4
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608366
InChIKeyUPVBMGUHAOGASW-KZZMTEEBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H58N2O4/c1-24(29)27(33)21-17-14-10-12-16-20-25(32)19-15-11-8-6-4-2-3-5-7-9-13-18-22-28(34)26(30)23-31/h24,26-28,31,33-34H,2-23,29-30H2,1H3/t24-,26-,27-,28+/m0/s1
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SMILES
C([C@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H](O)[C@@H](N)C)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
547.48Topological Polar
Surface Area
129.80Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
4
 logP6.57Molar
Refractivity
145.23