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	LMGP20059ETA
Common Name	PI(O-16:1(9Z)/2:0)
Systematic Name	1-(9Z-hexadecenyl)-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-18:1); PI(O-16:1/2:0)
Exact Mass	598.3118 (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	C27H51O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	IINMWCVZNXDTTC-HVYQZMPUSA-N
InChI	InChI=1S/C27H51O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-18-21(38-20(2)28 )19-37-40(34,35)39-27-25(32)23(30)22(29)24(31)26(27)33/h8-9,21-27,29-33H,3-7,10- 19H2,1-2H3,(H,34,35)/b9-8-/t21-,22?,23-,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCC/C=C\CCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)