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	LMGP20059AA2
Common Name	PI(10:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name	1-decanoyl-2-(12S-HETE)-sn-glycero-3-phosphoinositol
Synonyms	PI(30:4(OH)); PI(10:0/20:4(OH))
Exact Mass	790.4268 (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	C39H67O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	KIKOOOHVCMGIPE-SPLRILJWSA-N
InChI	InChI=1S/C39H67O14P/c1-3-5-7-9-13-18-22-26-32(41)50-28-31(29-51-54(48,49)53-39-3 7(46)35(44)34(43)36(45)38(39)47)52-33(42)27-23-19-15-12-11-14-17-21-25-30(40)24- 20-16-10-8-6-4-2/h12,14-17,20-21,25,30-31,34-40,43-47H,3-11,13,18-19,22-24,26-29 H2,1-2H3,(H,48,49)/b15-12-,17-14-,20-16-,25-21+/t30-,31+,34?,35+,36?,37?,38?,39+ /m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=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)