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	LMGP20059B06
Common Name	PI(18:4(9E,11E,13E,15E)/2:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(20:4); PI(18:4/2:0)
Exact Mass	634.2754 (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	C29H47O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	HNBAUQGHSKIKKP-HJFWDEEPSA-N
InChI	InChI=1S/C29H47O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)39-19-22(4 1-21(2)30)20-40-43(37,38)42-29-27(35)25(33)24(32)26(34)28(29)36/h4-11,22,24-29,3 2-36H,3,12-20H2,1-2H3,(H,37,38)/b5-4+,7-6+,9-8+,11-10+/t22-,24?,25-,26?,27?,28?, 29-/m1/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C/C=C /C=C/C=C/CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)