BioLiP

PDB

BioLiP

PDB CCD ID:

L44

Number of entries in BioLiP:

Chemical formula:

C39 H76 O5

InChI:

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

InChIKey:

DINFAYNBAABMIP-QNGWXLTQSA-N

SMILES:

Software	SMILES
CACTVS 3.370 OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
ACDLabs 12.01	O=C(OC(CO)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
CACTVS 3.370	CCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC

Name:

(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate

ZINC:

ZINC000040164614

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).