Structure Database (LMSD)

Common Name
Phytosphingosine 1-phosphate
Systematic Name
(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate
Synonyms
  • PhS1P
LM ID
LMSP01050003
Status
Active
Exact Mass
Calculate m/z
397.259327
Formula
Abbrev


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)
AYGOSKULTISFCW-KSZLIROESA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C(C)CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(O)=O)N

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 403.53
Topological Polar Surface Area 133.24
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.72
Molar Refractivity 105.43

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Created at
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Updated at
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