BioLiP

PDB

BioLiP

PDB CCD ID:

YZY

Number of entries in BioLiP:

Chemical formula:

C37 H70 O5

InChI:

InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1

InChIKey:

DOZKMFVMCATMEH-OZKTZCCCSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
ACDLabs 12.01	O=C(OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCCCCCCCCCC
CACTVS 3.370	CCCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCCCCCC

Name:

(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate

ZINC:

ZINC000040164793

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).