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	LMGP02019BO3
Common Name	PE(18:1(9E)/13:0)
Systematic Name	1-(9E-octadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(31:1); PE(13:0_18:1)
Exact Mass	675.4839 (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	C36H70NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	BLUJRMMBPROKPG-UXDAJDTFSA-N
InChI	InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-3 4(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34H ,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16+/t34-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)