S1P

(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

Created:	2009-07-14
Last modified:	2020-06-05

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15 entries where S1P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	0

2D diagram of S1P

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Chemical Component Summary
Name	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
Synonyms	sphingosine 1-phosphate
Systematic Name (OpenEye OEToolkits)	[(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enyl] dihydrogen phosphate
Formula	C₁₈ H₃₈ N O₅ P
Molecular Weight	379.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
SMILES	CACTVS	3.352	CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
Canonical SMILES	CACTVS	3.352	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
InChI	InChI	1.03	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
InChIKey	InChI	1.03	DUYSYHSSBDVJSM-KRWOKUGFSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL225155
PubChem	10883396, 5283560
ChEMBL	CHEMBL225155
ChEBI	CHEBI:37550

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.