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	LMGP02010008
Common Name	PE(12:0/13:0)
Systematic Name	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(25:0); PE(12:0_13:0)
Exact Mass	593.4057 (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	C30H60NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	PGDKJXWZRREZOX-MUUNZHRXSA-N
InChI	InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-30(33)39-28(27-38-40(34,35)3 7-25-24-31)26-36-29(32)22-20-18-16-14-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,3 5)/t28-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 40 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 623.43 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 9.36 Molar Refractivity 162.26