BioLiP

PDB

BioLiP

PDB CCD ID:

SPU

Number of entries in BioLiP:

Chemical formula:

C23 H50 N2 O5 P

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

InChIKey:

JLVSPVFPBBFMBE-HXSWCURESA-O

SMILES:

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

Name:

2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium;
sphingosylphosphorylcholine, sphingosine phosphorylcholine

ChEMBL:

CHEMBL1236027

ZINC:

ZINC000008218753

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).