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Summary Geometry Related PDB entries

SPU

Summary

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
Formula:	C23 H50 N2 O5 P
Formal charge:	1
Formula weight:	465.627 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
SMILES_CANONICAL	CACTVS	3.352	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	CACTVS	3.352	CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)N)O
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	JLVSPVFPBBFMBE-HXSWCURESA-O

218500

PDB entries from 2024-04-17

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