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	LMGP20059EQB
Common Name	PI(O-16:0/4:0)
Systematic Name	1-hexadecyl-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-20:0); PI(O-16:0/4:0)
Exact Mass	628.3588 (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	C29H57O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	XHZAFBDHSDUUNM-ZDFYWMLISA-N
InChI	InChI=1S/C29H57O12P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-20-22(40-23(30) 18-4-2)21-39-42(36,37)41-29-27(34)25(32)24(31)26(33)28(29)35/h22,24-29,31-35H,3- 21H2,1-2H3,(H,36,37)/t22-,24?,25-,26?,27?,28?,29-/m1/s1
SMILES	[C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)