BioLiP

PDB

BioLiP

PDB CCD ID:

7P9

Number of entries in BioLiP:

Chemical formula:

C19 H37 O8 P

InChI:

InChI=1S/C19H37O8P/c1-3-5-7-9-10-12-14-19(21)27-17(16-26-28(22,23)24)15-25-18(20)13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1

InChIKey:

XKPYMIOWFWFMRM-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(O)=O
ACDLabs 12.01	O=C(OC(COP(=O)(O)O)COC(=O)CCCCCC)CCCCCCCC
OpenEye OEToolkits 1.9.2	CCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O
OpenEye OEToolkits 1.9.2	CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)O
CACTVS 3.385	CCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(O)=O

Name:

[(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate

ZINC:

ZINC000098208577

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).