In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/12:1(10E)(9OH,12Ke))
Systematic Name
1-(1Z-docosenyl)-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.520748
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
PSAIHUVXFPQBRL-QJFIDOKTSA-N
InChi (Click to copy)
InChI=1S/C43H79O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32-54-33-36(56-37(46)30-25-22-20-21-24-28-35(45)29-27-31-44)34-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51/h26-27,29,31-32,35-36,38-43,45,47-51H,2-25,28,30,33-34H2,1H3,(H,52,53)/b29-27+,32-26-/t35?,36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCCCC