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	LMGP20059AB1
Common Name	PI(10:0/8:1(6E)(5OH,8Ke))
Systematic Name	1-decanoyl-2-(5-hydroxy-8-oxo-6E-octenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(18:1(OH,Ke)); PI(10:0/8:1(OH,Ke))
Exact Mass	642.2653 (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	C27H47O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	MOORTBZRKDMMEE-XPJWHSFBSA-N
InChI	InChI=1S/C27H47O15P/c1-2-3-4-5-6-7-8-13-20(30)39-16-19(41-21(31)14-9-11-18(29)12 -10-15-28)17-40-43(37,38)42-27-25(35)23(33)22(32)24(34)26(27)36/h10,12,15,18-19, 22-27,29,32-36H,2-9,11,13-14,16-17H2,1H3,(H,37,38)/b12-10+/t18?,19-,22?,23-,24?, 25?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(CCCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(C CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)