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	LMGP06029AH3
Common Name	PI(O-16:1(11Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(11Z-hexadecenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3- phosphoinositol
Synonyms	PI(O-34:5); PI(O-16:1/18:4)
Exact Mass	814.4996 (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	C43H75O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	XNCUWDQDOAYORG-UTJBDGEGSA-N
InChI	InChI=1S/C43H75O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(3 4-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(4 6)38(45)40(47)42(43)49/h5,7,10-13,17,19,22,24,36,38-43,45-49H,3-4,6,8-9,14-16,18 ,20-21,23,25-35H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,19-17-,24-22-/t36-,38?,39- ,40?,41?,42?,43-/m1/s1
SMILES	[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O )C(O)C1O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)