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
Formula
Exact Mass
Calculate m/z
646.504976
Sum Composition
Abbrev Chains
SM 18:1;O2/12:0
Status
Active
3D model of SM(d18:1/12:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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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
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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Updated at
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