Structure database (LMSD)

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LM IDLMSP00000001
Common Name-
Systematic NameN-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate
SynonymsN-acyl capnines
Exact Mass
573.4427 (neutral)    Calculate m/z:
FormulaC32H63NO5S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID42608339
InChIKeyZDDRTKNXOLODNW-JHRQRACZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,3
7)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H
2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m0/s1
SMILESC([C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O
StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID:620045
Calculated physicochemical properties (?):
 Heavy Atoms39Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
630.34Topological Polar
Surface Area
103.70Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP10.79Molar
Refractivity
167.07