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	LMGP06059AC9
Common Name	LPI(0:0/18:2(2E,4E))
Systematic Name	2-(2E,4E-octadecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	596.2962 (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	C27H49O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	HJJIJKURTNCFIZ-BPUZAZEDSA-N
InChI	InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28 )19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-17,20,22-28,30-34H,2- 13,18-19H2,1H3,(H,35,36)/b15-14+,17-16+/t20-,22?,23-,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1 O)CO
MS Spectra	-
Status	Active (generated by computational methods)