BioLiP

PDB

BioLiP

PDB CCD ID:

Y8F

Number of entries in BioLiP:

Chemical formula:

C28 H55 O8 P

InChI:

InChI=1S/C28H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)/t26-/m0/s1

InChIKey:

HSXSRFZJKUWGTG-SANMLTNESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O

Name:

[(2~{S})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate

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).