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	LMGP06029AAB
Common Name	PI(O-14:0/11:0)
Systematic Name	1-tetradecyl-2-undecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-25:0); PI(O-14:0/11:0)
Exact Mass	698.4370 (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	C34H67O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	ORDUVYDAOZGVLC-VEJXWKGTSA-N
InChI	InChI=1S/C34H67O12P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-43-25-27(45-28(35)23-2 1-19-17-12-10-8-6-4-2)26-44-47(41,42)46-34-32(39)30(37)29(36)31(38)33(34)40/h27, 29-34,36-40H,3-26H2,1-2H3,(H,41,42)/t27-,29?,30-,31?,32?,33?,34-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCC CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)