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	LMGP07019ACY
Common Name	PIP[3'](11:0/17:2(9Z,12Z))
Systematic Name	1-undecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol-3- phosphate
Synonyms	PIP[3'](28:2); PIP(11:0_17:2)
Exact Mass	830.3983 (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	C37H68O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	RXBZVWNXWHVMOS-OYANQKECSA-N
InChI	InChI=1S/C37H68O16P2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-31(39)51-29(27- 49-30(38)25-23-21-19-12-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)33(41)36(35( 37)43)52-54(44,45)46/h9,11,14-15,29,32-37,40-43H,3-8,10,12-13,16-28H2,1-2H3,(H,4 7,48)(H2,44,45,46)/b11-9-,15-14-/t29-,32?,33?,34?,35?,36-,37+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C (O)C(O)C1O)COC(CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)