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	LMGP20059AFE
Common Name	PI(12:0/4:0(4OH,4Ke))
Systematic Name	1-dodecanoyl-2-succinyl-sn-glycero-3-phosphoinositol
Synonyms	PI(16:0(OH,Ke)); PI(12:0/4:0(OH,Ke))
Exact Mass	616.2496 (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	C25H45O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	MFECJZAEXUSAGD-OTXZHIEESA-N
InChI	InChI=1S/C25H45O15P/c1-2-3-4-5-6-7-8-9-10-11-18(28)37-14-16(39-19(29)13-12-17(26 )27)15-38-41(35,36)40-25-23(33)21(31)20(30)22(32)24(25)34/h16,20-25,30-34H,2-15H 2,1H3,(H,26,27)(H,35,36)/t16-,20?,21-,22?,23?,24?,25-/m1/s1
SMILES	[C@]([H])(OC(CCC(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCC CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)