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	LMGP02019AA1
Common Name	PE(10:0/18:2(9E,12E))
Systematic Name	1-decanoyl-2-(9E,12E-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(28:2); PE(10:0_18:2)
Exact Mass	631.4213 (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	C33H62NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	FKZKEHBMDGPPTE-ITLFITIJSA-N
InChI	InChI=1S/C33H62NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(3 0-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h11-12,14-15,31H,3- 10,13,16-30,34H2,1-2H3,(H,37,38)/b12-11+,15-14+/t31-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)