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	LMGP08029AAT
Common Name	PIP2[3',4'](O-14:0/18:1(4E))
Systematic Name	1-tetradecyl-2-(4E-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-32:1); PIP2(O-14:0_18:1)
Exact Mass	954.4636 (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	C41H81O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	IVHVBWPPPHZEHW-YEJIGSTOSA-N
InChI	InChI=1S/C41H81O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(42)56-34( 32-54-31-29-27-25-23-21-16-14-12-10-8-6-4-2)33-55-62(52,53)59-39-36(43)37(44)40( 57-60(46,47)48)41(38(39)45)58-61(49,50)51/h24,26,34,36-41,43-45H,3-23,25,27-33H2 ,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/b26-24+/t34-,36?,37?,38?,39+,40?,41+/ m1/s1
SMILES	[C@]([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O P(=O)(O)O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)