In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP08029ABG
Common Name	PIP2[3',4'](O-14:0/20:3(5Z,8Z,11Z))
Systematic Name	1-tetradecyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol-3,4- bisphosphate
Synonyms	PIP2[3',4'](O-34:3); PIP2(O-14:0_20:3)
Exact Mass	978.4636 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C43H81O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	XTQVBXCRBLJXIQ-PRPBYMEWSA-N
InChI	InChI=1S/C43H81O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(44) 58-36(34-56-33-31-29-27-25-23-16-14-12-10-8-6-4-2)35-57-64(54,55)61-41-38(45)39( 46)42(59-62(48,49)50)43(40(41)47)60-63(51,52)53/h17-18,20-21,24,26,36,38-43,45-4 7H,3-16,19,22-23,25,27-35H2,1-2H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/b18-17-,21 -20-,26-24-/t36-,38?,39?,40?,41+,42?,43+/m1/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)( =O)O)C(OP(=O)(O)O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)