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	LMGP20059AFI
Common Name	PI(12:0/5:0(5OH,5Ke))
Systematic Name	1-dodecanoyl-2-glutaroyl-sn-glycero-3-phosphoinositol
Synonyms	PI(17:0(OH,Ke)); PI(12:0/5:0(OH,Ke))
Exact Mass	630.2653 (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	C26H47O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	CCIXDSSUXQIACY-XQAHORMKSA-N
InChI	InChI=1S/C26H47O15P/c1-2-3-4-5-6-7-8-9-10-13-19(29)38-15-17(40-20(30)14-11-12-18 (27)28)16-39-42(36,37)41-26-24(34)22(32)21(31)23(33)25(26)35/h17,21-26,31-35H,2- 16H2,1H3,(H,27,28)(H,36,37)/t17-,21?,22-,23?,24?,25?,26-/m1/s1
SMILES	[C@]([H])(OC(CCCC(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)