BioLiP

PDB

BioLiP

PDB CCD ID:

A1L5I

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)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17?,20-18+/t37-/m0/s1

InChIKey:

AFSHUZFNMVJNKX-SKNMGDSLSA-N

SMILES:

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

Name:

[(2~{S})-2-[(~{E})-octadec-9-enoyl]oxy-3-oxidanyl-propyl] octadec-9-enoate

ChEMBL:

CHEMBL57517

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).