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	LMGP20059AEM
Common Name	PI(12:0/2:0)
Systematic Name	1-dodecanoyl-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(14:0); PI(12:0/2:0)
Exact Mass	558.2441 (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	C23H43O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	ROTBECPDIDESNN-QZWSCDLUSA-N
InChI	InChI=1S/C23H43O13P/c1-3-4-5-6-7-8-9-10-11-12-17(25)33-13-16(35-15(2)24)14-34-37 (31,32)36-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-23,26-30H,3-14H2,1-2H3,(H,3 1,32)/t16-,18?,19-,20?,21?,22?,23-/m1/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)