Structure Database (LMSD)

Common Name
SM(d18:1/12:0)
Systematic Name
N-(dodecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms
  • N-lauroyl-D-erythro-Sphingosylphosphoryl choline
LM ID
LMSP03010002
Status
Active
Exact Mass
Calculate m/z
646.504976
Formula
Abbrev
Abbrev Chains
SM 18:1;O2/12:0




Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HZCLJRFPXMKWHR-FEBLJDHQSA-N
InChi (Click to copy)
InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1
SMILES (Click to copy)
O(P(=O)(OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)[O-])CC[N+](C)(C)C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Avanti ID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 703.35
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 9.65
Molar Refractivity 184.90

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Created at
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Updated at
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