SEQ2FUN

BioLiP

PDB CCD ID: Y86
Number of entries in BioLiP: 2
Chemical formula: C40 H73 O8 P
InChI: InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b8-6+,14-12-,20-18-/t38-/m1/s1
InChIKey: KFUUFNCFVCOTMA-YBEDGUJDSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=C\C/C=C\C\C=C\CC)CCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC)COP(=O)(O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C\C=C/C/C=C/CC)CO[P](O)(O)=O
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCC=CCC=CCC)CO[P](O)(O)=O
Name:[(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate
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).