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- ChemComp-SPU: 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: SPU
NameName: 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium
Synonyms: sphingosylphosphorylcholine, sphingosine phosphorylcholine

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Chemical information

Composition
Formula: C23H50N2O5P / Number of atoms: 81 / Formula weight: 465.627 / Formal charge: 1
Others

3if7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IF7
History
Create componentJul 28, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
CACTVS 3.352CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O

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SMILES CANONICAL

CACTVS 3.352CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)N)O

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InChI

InChI 1.03InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1

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InChIKey

InChI 1.03JLVSPVFPBBFMBE-HXSWCURESA-O

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SYSTEMATIC NAME

ACDLabs 11.022-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.6.12-[[(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 2 items

PDB-3if7:
Structure of Calmodulin complexed with its first endogenous inhibitor, sphingosylphosphorylcholine

PDB-4nt2:
Crystal structure of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with lyso-sphingomyelin (d18:1) at 2.4 Angstrom resolution

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