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	LMGP08039A14
Common Name	PIP2[3',5'](P-16:0/15:0)
Systematic Name	1-(1Z-hexadecenyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol-3,5- bisphosphate
Synonyms	PIP2[3',5'](P-31:0); PIP2(P-16:0_15:0)
Exact Mass	940.4479 (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	C40H79O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	GIHRYZPBGOSKNH-DJAKUSPLSA-N
InChI	InChI=1S/C40H79O18P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-53-31-33(55-34( 41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-54-61(51,52)58-40-36(43)38(56-59(45, 46)47)35(42)39(37(40)44)57-60(48,49)50/h28,30,33,35-40,42-44H,3-27,29,31-32H2,1- 2H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/b30-28-/t33-,35?,36?,37?,38-,39?,40-/m1/ s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP( =O)(O)O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)