Metabolite 1,2-glyceryl dinitrate

Name

1,2-glyceryl dinitrate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8542I4GE54

CAS number

Not Available

Weight

Average: 227.0865
Monoisotopic: 227.002578773

Chemical Formula

C₃H₅N₃O₉

InChI Key

SNIOPGDIGTZGOP-UHFFFAOYSA-N

InChI

InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

IUPAC Name

1,3-bis(nitrooxy)propan-2-yl nitrate

SMILES

[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

Reactions

Nitroglycerin

1,2-glyceryl dinitrate, 1,3-glyceryl dinitrate, and Nitrite
- Nitrite
  
  Nitric oxide and S-nitrosothiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-2910000000-7e0a7efb140cbfba7482
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0404626	predicted	DarkChem Lite v0.1.0
[M-H]-	147.0637626	predicted	DarkChem Lite v0.1.0
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M-H]-	120.897606	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	146.3201626	predicted	DarkChem Lite v0.1.0
[M+H]+	148.1231626	predicted	DarkChem Lite v0.1.0
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.7891	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.4105626	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.5838626	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.70872	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0014865
KEGG Compound: C07455
ChemSpider: 4354
ChEBI: 28787
ChEMBL: CHEMBL730
ZINC: ZINC000008214625
PharmGKB: PA450644
PDBe Ligand: TNG

Predicted Properties

Property	Value	Source
Water Solubility	0.204 mg/mL	ALOGPS
logP	1.25	ALOGPS
logP	0.26	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-5.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	157.11 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	37.59 m³·mol^-1	Chemaxon
Polarizability	15.68 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 1,2-glyceryl dinitrate

Structure for 1,2-glyceryl dinitrate

Collision Cross Sections (CCS)