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	LMGP02019ACS
Common Name	PE(11:0/15:1(9Z))
Systematic Name	1-undecanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(26:1); PE(11:0_15:1)
Exact Mass	605.4057 (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	C31H60NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	IPTQBDCACFWWRL-WJAQNRITSA-N
InChI	InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-31(34)40-29(28-39-41(3 5,36)38-26-25-32)27-37-30(33)23-21-19-17-12-10-8-6-4-2/h11,13,29H,3-10,12,14-28, 32H2,1-2H3,(H,35,36)/b13-11-/t29-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)