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	LMGP20059AAX
Common Name	PI(10:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoinositol
Synonyms	PI(30:2(Ep,Ke,OH,ring)); PI(10:0/20:2(Ep,Ke,OH,ring))
Exact Mass	820.4010 (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	C39H65O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	PBSCJNNONBHDEJ-AQVAJGTOSA-N
InChI	InChI=1S/C39H65O16P/c1-3-5-7-9-11-13-15-19-32(42)51-23-25(24-52-56(49,50)55-39-3 7(47)35(45)34(44)36(46)38(39)48)53-33(43)20-16-18-30-31(54-30)21-27-26(28(40)22- 29(27)41)17-14-12-10-8-6-4-2/h12,14,21,25-26,28,30-31,34-40,44-48H,3-11,13,15-20 ,22-24H2,1-2H3,(H,49,50)/b14-12-,27-21+/t25-,26?,28?,30?,31?,34?,35-,36?,37?,38? ,39-/m1/s1
SMILES	[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C @H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)