BioLiP

PDB

BioLiP

PDB CCD ID:

MW9

Number of entries in BioLiP:

Chemical formula:

C42 H81 O10 P

InChI:

InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1

InChIKey:

ZEFGRNLJASLRBZ-QIJYXWHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01	O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

Name:

(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate;
1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)

ZINC:

ZINC000032838482

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).