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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01050003
Common NamePhytosphingosine 1-phosphate
Systematic Name(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate
SynonymsPhS1P
Exact Mass
397.2593 (neutral)    Calculate m/z:
FormulaC18H40NO6P
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base 1-phosphates [SP0105]
AbbrevSPBP 18:0;O3
PubChem CID10883829
CHEBI ID46970
InChIKeyAYGOSKULTISFCW-KSZLIROESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1
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SMILES
C(C)CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(O)=O)N
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
403.53Topological Polar
Surface Area
133.24Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.72Molar
Refractivity
105.43