BioLiP

PDB

BioLiP

PDB CCD ID:

7OC

Number of entries in BioLiP:

Chemical formula:

C39 H72 O5

InChI:

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15+,18-16+

InChIKey:

YVMVBCNUZPOELF-YTEMWHBBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=CCCCCCCC)O
CACTVS 3.385	CCCCCCC\C=C\CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCC/C=C/CCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCC/C=C/CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC/C=C/CCCCCCC
CACTVS 3.385	CCCCCCCC=CCCCCCCCCC(=O)OC[CH](O)COC(=O)CCCCCCCCC=CCCCCCCC

Name:

[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate

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).