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	LMGP08029AAA
Common Name	PIP2[3',4'](O-14:0/10:0)
Systematic Name	1-tetradecyl-2-decanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-24:0); PIP2(O-14:0_10:0)
Exact Mass	844.3540 (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	C33H67O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	VDGLDIDOQPKULH-OPCXGGCUSA-N
InChI	InChI=1S/C33H67O18P3/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-46-24-26(48-27(34)22- 20-18-16-10-8-6-4-2)25-47-54(44,45)51-31-28(35)29(36)32(49-52(38,39)40)33(30(31) 37)50-53(41,42)43/h26,28-33,35-37H,3-25H2,1-2H3,(H,44,45)(H2,38,39,40)(H2,41,42, 43)/t26-,28?,29?,30?,31+,32?,33+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=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)