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	LMGP20069AAX
Common Name	PG(10:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(30:2(Ep,Ke,OH,ring)); PG(10:0/20:2(Ep,Ke,OH,ring))
Exact Mass	732.3850 (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	C36H61O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	CLRUJJOIQDUICM-QKXOJGQKSA-N
InChI	InChI=1S/C36H61O13P/c1-3-5-7-9-11-13-15-19-35(41)45-25-28(26-47-50(43,44)46-24-2 7(38)23-37)48-36(42)20-16-18-33-34(49-33)21-30-29(31(39)22-32(30)40)17-14-12-10- 8-6-4-2/h12,14,21,27-29,31,33-34,37-39H,3-11,13,15-20,22-26H2,1-2H3,(H,43,44)/b1 4-12-,30-21+/t27-,28+,29?,31?,33?,34?/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(C CCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)