Structure database (LMSD)

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LM IDLMSP00000002
Common Name-
Systematic NameN-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate
SynonymsN-acyl capnines
Exact Mass
601.4740 (neutral)    Calculate m/z:
FormulaC34H67NO5S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID42608340
InChIKeySJXHOVSBAHNRQL-TURZORIXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H67NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,3
9)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,
30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1
SMILESC([C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O
StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID:620045
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
664.94Topological Polar
Surface Area
103.70Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP11.57Molar
Refractivity
176.30