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	LMGP02029ACK
Common Name	PE(O-14:0/39:0)
Systematic Name	1-tetradecyl-2-nonatriacontanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-53:0); PE(O-14:0/39:0)
Exact Mass	971.8646 (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	C58H118NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	ANHGLOKEUCFOHR-ODEQYEIHSA-N
InChI	InChI=1S/C58H118NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64 -54-52-59)55-63-53-50-48-46-44-42-16-14-12-10-8-6-4-2/h57H,3-56,59H2,1-2H3,(H,61 ,62)/t57-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)