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	LMGP02019AD6
Common Name	PE(11:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name	1-undecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(33:5); PE(11:0_22:5)
Exact Mass	695.4526 (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	C38H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	UUGATKOOMUGHSN-BYQVIYSMSA-N
InChI	InChI=1S/C38H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-3 8(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-12-10-8-6-4-2/h5,7 ,11,13,15-16,18-19,21-22,36H,3-4,6,8-10,12,14,17,20,23-35,39H2,1-2H3,(H,42,43)/b 7-5-,13-11-,16-15-,19-18-,22-21-/t36-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC CCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)