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	LMGP04019ABG
Common Name	PG(10:0/20:3(5Z,8Z,11Z))
Systematic Name	1-decanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(30:3); PG(10:0_20:3)
Exact Mass	688.4315 (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	C36H65O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	APOIPRLYFMAAPU-MHFNPBARSA-N
InChI	InChI=1S/C36H65O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-36(40)4 6-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-10-8-6-4-2/h14-15, 17-18,20,22,33-34,37-38H,3-13,16,19,21,23-32H2,1-2H3,(H,41,42)/b15-14-,18-17-,22 -20-/t33-,34+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCC)= O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)