In-Silico Structure Database (LMISSD)
Common Name
PI(15:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-pentadecanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AL9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
890.479278
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
JURHOMDQWFSASM-KMJRNRELSA-N
InChi (Click to copy)
InChI=1S/C44H75O16P/c1-3-5-7-9-11-12-13-14-15-16-18-20-24-37(47)56-28-30(29-57-61(54,55)60-44-42(52)40(50)39(49)41(51)43(44)53)58-38(48)25-21-23-35-36(59-35)26-32-31(33(45)27-34(32)46)22-19-17-10-8-6-4-2/h17,19,26,30-31,33,35-36,39-45,49-53H,3-16,18,20-25,27-29H2,1-2H3,(H,54,55)/b19-17-,32-26+/t30-,31?,33?,35?,36?,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCC)=O