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BioLiP

PDB CCD ID: NKR
Number of entries in BioLiP: 2
Chemical formula: C25 H39 O7 P
InChI: InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12+,16-15+,19-18-/t24-/m1/s1
InChIKey: UWHSPTWBPTXYMF-WTFJZYGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(O)COC(=O)CC\C=C/C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O
OpenEye OEToolkits 1.7.0CC/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O
CACTVS 3.370CC/C=C\C\C=C/C/C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O
Name:(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;
22:6 LPA;
1-docosahexaenoyl-lysophosphatidic acid
ZINC: ZINC000064744312
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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