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	LMGP08019ABC
Common Name	PIP2[3',4'](10:0/20:1(13E))
Systematic Name	1-decanoyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](30:1); PIP2(10:0_20:1)
Exact Mass	940.4115 (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	C39H75O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	AVOGJDBDMMJPJE-SJHRSPPUSA-N
InChI	InChI=1S/C39H75O19P3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41) 55-31(29-53-32(40)27-25-23-21-10-8-6-4-2)30-54-61(51,52)58-37-34(42)35(43)38(56- 59(45,46)47)39(36(37)44)57-60(48,49)50/h12-13,31,34-39,42-44H,3-11,14-30H2,1-2H3 ,(H,51,52)(H2,45,46,47)(H2,48,49,50)/b13-12+/t31-,34?,35?,36?,37+,38?,39+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=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)