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	LMGP08049AAC
Common Name	LPIP2[3',4'](12:0/0:0)
Systematic Name	1-dodecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	676.1662 (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	C21H43O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	KFKVDVZKJPWQPO-MNXCRQFJSA-N
InChI	InChI=1S/C21H43O18P3/c1-2-3-4-5-6-7-8-9-10-11-15(23)35-12-14(22)13-36-42(33,34)3 9-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h14,16-22,24-26H,2 -13H2,1H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)/t14-,16?,17?,18?,19+,20?,21+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COC(CCC CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)