In-Silico Structure Database (LMISSD)
Common Name
PIP2[4',5'](O-20:1(9Z)/13:0)
Systematic Name
1-(9Z-eicosenyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
LM ID
LMGP08029CSA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
968.479234
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
String Representations
InChiKey (Click to copy)
KDMMGCMIHKHILU-NZJKXGBVSA-N
InChi (Click to copy)
InChI=1S/C42H83O18P3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-55-33-35(57-36(43)31-29-27-25-23-14-12-10-8-6-4-2)34-56-63(53,54)60-40-37(44)38(45)41(58-61(47,48)49)42(39(40)46)59-62(50,51)52/h18-19,35,37-42,44-46H,3-17,20-34H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b19-18-/t35-,37?,38+,39?,40-,41?,42?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COCCCCCCCC/C=C\CCCCCCCCCC