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	LMGP06059ACE
Common Name	LPI(33:0/0:0)
Systematic Name	1-tritriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	810.5622 (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	C42H83O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	AYICNSSFTNUDCP-RJEOKUNHSA-N
InChI	InChI=1S/C42H83O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-26-27-28-29-30-31-32-36(44)52-33-35(43)34-53-55(50,51)54-42-40(48)38(46)3 7(45)39(47)41(42)49/h35,37-43,45-49H,2-34H2,1H3,(H,50,51)/t35-,37?,38-,39?,40?,4 1?,42-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)