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
Formula
Exact Mass
Calculate m/z
397.259327
Sum Composition
Status
Active
3D model of Phytosphingosine 1-phosphate
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
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
Other Databases
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
Admin
Created at
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Updated at
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