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BioLiP

PDB CCD ID: F57
Number of entries in BioLiP: 2
Chemical formula: C31 H61 O8 P
InChI: InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
InChIKey: NEHFRILYYHJEFJ-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC)CO[P](O)(O)=O
Name:(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
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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