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	LMGP20059AB2
Common Name	PI(10:0/8:1(6E)(5OH,8OH,8Ke))
Systematic Name	1-decanoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(18:1(OH2,Ke)); PI(10:0/8:1(OH2,Ke))
Exact Mass	658.2602 (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	C27H47O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	TYLRGGCIZCOXEA-BYIAOXAQSA-N
InChI	InChI=1S/C27H47O16P/c1-2-3-4-5-6-7-8-11-20(31)40-15-18(42-21(32)12-9-10-17(28)13 -14-19(29)30)16-41-44(38,39)43-27-25(36)23(34)22(33)24(35)26(27)37/h13-14,17-18, 22-28,33-37H,2-12,15-16H2,1H3,(H,29,30)(H,38,39)/b14-13+/t17?,18-,22?,23-,24?,25 ?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(CCCC(O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO C(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)