Structure database (LMSD)

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LM IDLMSP01080042
Common Name-
Systematic Name2-carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-
ene-1-sulfonic acid
Synonyms-
Exact Mass
661.4587 (neutral)    Calculate m/z:
FormulaC35H67NO8S
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608369
InChIKeyKFJDYCWHNVAADT-ROMGYVFFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-
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SMILES
C(C(O)=O)(N)(CS(=O)(=O)O)C(OC(CCCCCCCCCCCC(C)C)=O)C(O)/C=C\CCCCCCCCCCC(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
705.97Topological Polar
Surface Area
164.22Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP10.38Molar
Refractivity
184.56