SEQ2FUN

BioLiP

PDB CCD ID: A1BXT
Number of entries in BioLiP: 1
Chemical formula: C40 H73 O10 P
InChI: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h7,9,12,14,17-18,37-38,41-42H,3-6,8,10-11,13,15-16,19-36H2,1-2H3,(H,45,46)/b9-7+,14-12+,18-17+/t37-,38-/m1/s1
InChIKey: UAKNDDGOSJFMJQ-JMBLMXHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCCC/C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCC/C=C/CCC)COP(=O)(O)OC[C@@H](CO)O
OpenEye OEToolkits 3.1.0.0CCCCCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC=CCCC)COP(=O)(O)OCC(CO)O
CACTVS 3.385CCCCC\C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCC/C=C/CCC)CO[P](O)(=O)OC[C@H](O)CO
CACTVS 3.385CCCCCC=CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC=CCCC)CO[P](O)(=O)OC[CH](O)CO
ACDLabs 14.52O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC\C=C\CCC\C=C\CCC)CCCCCCCC\C=C\CCCCC
Name:(2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10E)-hexadec-10-enoyl]oxy}propyl (9E,14E)-octadeca-9,14-dienoate
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).