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	LMGP20059AAS
Common Name	PI(10:0/18:2(9Z,15Z)(12OH[R]))
Systematic Name	1-decanoyl-2-(12R-HODE)-sn-glycero-3-phosphoinositol
Synonyms	PI(28:2(OH)); PI(10:0/18:2(OH))
Exact Mass	766.4268 (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	C37H67O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	DOYVJBMGXYCALE-KNAWOMDDSA-N
InChI	InChI=1S/C37H67O14P/c1-3-5-7-9-12-16-20-24-30(39)48-26-29(27-49-52(46,47)51-37-3 5(44)33(42)32(41)34(43)36(37)45)50-31(40)25-21-17-14-11-10-13-15-19-23-28(38)22- 18-8-6-4-2/h6,8,15,19,28-29,32-38,41-45H,3-5,7,9-14,16-18,20-27H2,1-2H3,(H,46,47 )/b8-6-,19-15-/t28-,29-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C( O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)