SEQ2FUN

BioLiP

PDB CCD ID: BQ9
Number of entries in BioLiP: 1
Chemical formula: C29 H50 O5
InChI: InChI=1S/C29H50O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h5,7,11,13,16,18,27,30H,3-4,6,8-10,12,14-15,17,19-26H2,1-2H3/b7-5+,13-11+,18-16+/t27-/m1/s1
InChIKey: VISPTZOKUBCLGQ-AUBZEWDZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCC=CCC=CCC=CCC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC/C=C/C/C=C/C/C=C/CC
ACDLabs 12.01C(=O)(CCC\C=C\CC=[C@H]C[C@H]=CCC)OC(CO)COC(CCCCCCCCCCC)=O
Name:(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
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).