Chemical Components in the PDB

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SPU : Summary

Code

SPU

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 11.02 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.6.1 2-[[(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C23 H50 N2 O5 P

Formal charge

1

Molecular weight

465.627 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

JLVSPVFPBBFMBE-HXSWCURESA-O
SPU

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned