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	LMGP02019AAJ
Common Name	PE(10:0/16:1(7Z))
Systematic Name	1-decanoyl-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(26:1); PE(10:0_16:1)
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	YUDHYLAKUSSIGI-BMAUTABQSA-N
InChI	InChI=1S/C31H60NO8P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(34)40-29(28-39-4 1(35,36)38-26-25-32)27-37-30(33)23-21-19-17-10-8-6-4-2/h14-15,29H,3-13,16-28,32H 2,1-2H3,(H,35,36)/b15-14-/t29-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)