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	LMGP20059AAB
Common Name	PI(10:0/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name	1-decanoyl-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3- phosphoinositol
Synonyms	PI(21:2(OH2,Ke)); PI(10:0/11:2(OH2,Ke))
Exact Mass	698.2915 (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	C30H51O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	HCSFCWFJNMNIEB-OFHQWUATSA-N
InChI	InChI=1S/C30H51O16P/c1-2-3-4-5-6-7-8-15-23(34)43-18-22(45-24(35)16-11-14-20(32)1 2-9-10-13-21(33)17-31)19-44-47(41,42)46-30-28(39)26(37)25(36)27(38)29(30)40/h9-1 0,12-13,17,20-22,25-30,32-33,36-40H,2-8,11,14-16,18-19H2,1H3,(H,41,42)/b12-9+,13 -10+/t20?,21?,22-,25?,26-,27?,28?,29?,30-/m1/s1
SMILES	[C@]([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C 1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)