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	LMGP08019AAH
Common Name	PIP2[3',4'](10:0/15:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](25:1); PIP2(10:0_15:1)
Exact Mass	870.3333 (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	C34H65O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	LLCYYUUOSQUAKS-ODUWJYQHSA-N
InChI	InChI=1S/C34H65O19P3/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(36)50-26(24-48-27( 35)22-20-18-16-10-8-6-4-2)25-49-56(46,47)53-32-29(37)30(38)33(51-54(40,41)42)34( 31(32)39)52-55(43,44)45/h11-12,26,29-34,37-39H,3-10,13-25H2,1-2H3,(H,46,47)(H2,4 0,41,42)(H2,43,44,45)/b12-11-/t26-,29?,30?,31?,32+,33?,34+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(= O)(O)O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)