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	LMGP08019AAD
Common Name	PIP2[3',4'](10:0/13:0)
Systematic Name	1-decanoyl-2-tridecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](23:0); PIP2(10:0_13:0)
Exact Mass	844.3176 (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	C32H63O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	CYRXWEWWOSZAGP-JLKKDFRPSA-N
InChI	InChI=1S/C32H63O19P3/c1-3-5-7-9-11-12-13-15-17-19-21-26(34)48-24(22-46-25(33)20- 18-16-14-10-8-6-4-2)23-47-54(44,45)51-30-27(35)28(36)31(49-52(38,39)40)32(29(30) 37)50-53(41,42)43/h24,27-32,35-37H,3-23H2,1-2H3,(H,44,45)(H2,38,39,40)(H2,41,42, 43)/t24-,27?,28?,29?,30+,31?,32+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=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)