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	LMGP08039BX8
Common Name	PIP2[4',5'](P-16:1(9Z)/10:0)
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-decanoyl-sn-glycero-3-phosphoinositol-4,5- bisphosphate
Synonyms	PIP2[4',5'](P-26:1); PIP2(P-16:1_10:0)
Exact Mass	868.3540 (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	C35H67O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	OHIOUYNZVSAMJL-SHAHGTDFSA-N
InChI	InChI=1S/C35H67O18P3/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-48-26-28(50-29( 36)24-22-20-18-10-8-6-4-2)27-49-56(46,47)53-33-30(37)31(38)34(51-54(40,41)42)35( 32(33)39)52-55(43,44)45/h12-13,23,25,28,30-35,37-39H,3-11,14-22,24,26-27H2,1-2H3 ,(H,46,47)(H2,40,41,42)(H2,43,44,45)/b13-12-,25-23-/t28-,30?,31+,32?,33-,34?,35? /m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O )O)C1O)CO/C=C\CCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)