S1P d20:1   Click here for help

GtoPdb Ligand ID: 11496

Synonyms: D-erythro-sphingosine-1-phosphate (C20 base) | S1P (d20:1) | Sphingosine-1-Phosphate (d20:1)
Compound class: Synthetic organic
Comment: S1P d20:1 is S1P with a 20-carbon long-chain base length [1]. Mechanistically it may behave as an endogenous modulator of S1P signaling via partial agonism at the S1P2 receptor.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 127.27
Molecular weight 407.28
XLogP 6.46
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)[O-])[NH3+])O
Isomeric SMILES CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)[O-])[NH3+])O
InChI InChI=1S/C20H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24)25/h16-17,19-20,22H,2-15,18,21H2,1H3,(H2,23,24,25)/b17-16+/t19-,20+/m0/s1
InChI Key YUUWWSOTAGQJFW-YIVRLKKSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(E,2S,3R)-2-azaniumyl-3-hydroxyicos-4-enyl] hydrogen phosphate
Synonyms Click here for help
D-erythro-sphingosine-1-phosphate (C20 base) | S1P (d20:1) | Sphingosine-1-Phosphate (d20:1)
Database Links Click here for help
CAS Registry No. 799812-75-2 (source: PubChem)
GtoPdb PubChem SID 440816864
PubChem CID 46891771
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