BioLiP

PDB

BioLiP

PDB CCD ID:

A1L26

Number of entries in BioLiP:

Chemical formula:

C47 H85 O19 P3

InChI:

InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22-23,27,29,39,42-47,50-52H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,23-22+,29-27+/t39-,42-,43+,44-,45+,46+,47+/m1/s1

InChIKey:

WSOUXFSBLZNSFX-BSWMUMJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
CACTVS 3.385	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O

Name:

Pip2(20:4/18:0);
[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
Phosphatidylinositol Diphosphate(20:4n6/18:0)