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	LMGP20059EKN
Common Name	PI(38:0/4:0)
Systematic Name	1-octatriacontanoyl-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(42:0); PI(38:0/4:0)
Exact Mass	950.6823 (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	C51H99O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	VPEMGPTYVWAKNK-OFJFGGNTSA-N
InChI	InChI=1S/C51H99O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24- 25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-44(52)61-41-43(63-45(53)39-4-2)42-6 2-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58/h43,46-51,54-58H,3-42H2,1-2H3, (H,59,60)/t43-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES	[C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)