In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-dodecanoyl-2-(13-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AE8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.458148
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
YSIYNGHLVBUOFY-HGRRDSGDSA-N
InChi (Click to copy)
InChI=1S/C43H71O14P/c1-3-5-7-9-11-13-18-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-19-15-12-14-17-21-25-29-34(44)28-24-20-16-10-8-6-4-2/h6,8,12,14,16,19-21,23-25,28,34-35,38-44,47-51H,3-5,7,9-11,13,15,17-18,22,26-27,29-33H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-16-,23-19-,25-21-,28-24+/t34?,35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O