In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-dodecanoyl-2-PGD2-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AEO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.447978
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ONDCGYTVOVUQET-UWBUSFSGSA-N
InChi (Click to copy)
InChI=1S/C41H71O16P/c1-3-5-7-8-9-10-11-12-17-21-34(45)54-26-29(27-55-58(52,53)57-41-39(50)37(48)36(47)38(49)40(41)51)56-35(46)22-18-14-13-16-20-30-31(33(44)25-32(30)43)24-23-28(42)19-15-6-4-2/h13,16,23-24,28-32,36-43,47-51H,3-12,14-15,17-22,25-27H2,1-2H3,(H,52,53)/b16-13-,24-23+/t28-,29+,30+,31+,32-,36?,37+,38?,39?,40?,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O