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	LMGP20069AAV
Common Name	PG(10:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name	1-decanoyl-2-PGE2-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(30:2(OH2,Ke,ring)); PG(10:0/20:2(OH2,Ke,ring))
Exact Mass	734.4006 (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	C36H63O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	RZOLLVGVEXEDLJ-XPYVRUJPSA-N
InChI	InChI=1S/C36H63O13P/c1-3-5-7-8-9-10-15-19-35(42)46-26-30(27-48-50(44,45)47-25-29 (39)24-37)49-36(43)20-16-12-11-14-18-31-32(34(41)23-33(31)40)22-21-28(38)17-13-6 -4-2/h11,14,21-22,28-32,34,37-39,41H,3-10,12-13,15-20,23-27H2,1-2H3,(H,44,45)/b1 4-11-,22-21+/t28-,29-,30+,31+,32+,34+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H ](O)CCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)