BioLiP

PDB

BioLiP

PDB CCD ID:

UBL

Number of entries in BioLiP:

Chemical formula:

C21 H41 O7 P

InChI:

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1

InChIKey:

WRGQSWVCFNIUNZ-GDCKJWNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
CACTVS 3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O

Name:

[(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate

ChEMBL:

CHEMBL117021

ZINC:

ZINC000008860530

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).