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	LMGP06029AAC
Common Name	PI(O-14:0/12:0)
Systematic Name	1-tetradecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-26:0); PI(O-14:0/12:0)
Exact Mass	712.4527 (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	C35H69O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	HPASMAIBTGZQQC-PXIBLHIZSA-N
InChI	InChI=1S/C35H69O12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-44-26-28(46-29(36)24-2 2-20-18-16-12-10-8-6-4-2)27-45-48(42,43)47-35-33(40)31(38)30(37)32(39)34(35)41/h 28,30-35,37-41H,3-27H2,1-2H3,(H,42,43)/t28-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)