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	LMGP06029AVY
Common Name	PI(O-20:1(11Z)/18:4(9E,11E,13E,15E))
Systematic Name	1-(11Z-eicosenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphoinositol
Synonyms	PI(O-38:5); PI(O-20:1/18:4)
Exact Mass	870.5622 (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	C47H83O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	KLECWKVPQKZOHS-UIKFEPMASA-N
InChI	InChI=1S/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-3 8-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30- 28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-19,22,40,42-47,49-53H,3-5,7, 9,11,13,15,20-21,23-39H2,1-2H3,(H,54,55)/b8-6+,12-10+,16-14+,19-17-,22-18+/t40-, 42?,43-,44?,45?,46?,47-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/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\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)