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	LMGP07019AEZ
Common Name	PIP[3'](12:0/13:0)
Systematic Name	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](25:0); PIP(12:0_13:0)
Exact Mass	792.3826 (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	C34H66O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	FNMPBDRRLVHWSV-CQUOEIJJSA-N
InChI	InChI=1S/C34H66O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)48-26(24-46-27(35)22- 20-18-16-14-12-10-8-6-4-2)25-47-52(44,45)50-34-31(39)29(37)30(38)33(32(34)40)49- 51(41,42)43/h26,29-34,37-40H,3-25H2,1-2H3,(H,44,45)(H2,41,42,43)/t26-,29?,30?,31 ?,32?,33-,34+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O )COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)