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	LMGP07019FQI
Common Name	PIP[4'](12:0/16:1(7Z))
Systematic Name	1-dodecanoyl-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	PIP[4'](28:1); PIP(12:0_16:1)
Exact Mass	832.4139 (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	C37H70O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	PFNVHCXUWDFYCG-MEXVHLKTSA-N
InChI	InChI=1S/C37H70O16P2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)51-29(27-49- 30(38)25-23-21-19-17-12-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)36(33(41)35( 37)43)52-54(44,45)46/h15-16,29,32-37,40-43H,3-14,17-28H2,1-2H3,(H,47,48)(H2,44,4 5,46)/b16-15-/t29-,32+,33?,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C (O)C1O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)