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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:23 UTC

Update Date

2023-02-21 17:19:13 UTC

HMDB ID

HMDB0029749

Secondary Accession Numbers

HMDB29749

Metabolite Identification

Common Name

2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole

Description

2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole, also known as glu p-1 or 6-me-glu-p-2, belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061304512D          

 15 17  0  0  0  0            999 V2000
   -0.3025    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    4.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    3.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    2.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029749

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)

> <INCHI_KEY>
AYLURHVFAYRSHT-UHFFFAOYSA-N

> <FORMULA>
C11H10N4

> <MOLECULAR_WEIGHT>
198.2239

> <EXACT_MASS>
198.09054634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.25628425808847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-1,3,8-triazatricyclo[7.4.0.0²,⁷]trideca-2(7),5,8,10,12-pentaen-4-imine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.232480969333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.03040205761248

> <JCHEM_POLAR_SURFACE_AREA>
53.18000000000001

> <JCHEM_REFRACTIVITY>
71.477

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-1,3,8-triazatricyclo[7.4.0.0²,⁷]trideca-2(7),5,8,10,12-pentaen-4-imine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.565   2.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.643   6.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.119   4.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.416   3.759   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.446   4.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.863   6.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.089   3.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.909   4.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.970   6.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.418   4.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.434   5.543   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.001   7.512   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.664   3.174   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.464   6.688   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.894   5.543   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   15                                                       
CONECT    7    1    3   10                                                  
CONECT    8    4   11   13                                                  
CONECT    9    5   12   14                                                  
CONECT   10    7   13   15                                                  
CONECT   11    8   14   15                                                  
CONECT   12    9                                                            
CONECT   13    8   10                                                       
CONECT   14    9   11                                                       
CONECT   15    6   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-6-methyldipyrid[1,2-a:3',2'-D]imidazole	Kegg
2-Amino-6-methyl-dipyrido(1,2-a:3',2'-D)imidazole	HMDB
2-Amino-6-methyldipyrido(1,2-a-3',2'-D)imidazole	HMDB
2-Amino-6-methyldipyrido(1,2-a:3',2'-D)imidazole	HMDB
2-Amino-6-methyldipyridol(1,2-a:3',2'-D)imidazole	HMDB
6-Me-glu-p-2	HMDB
6-Methyl-dipyrido(1,2-a:3',2'-D)imidazol-2-amine	HMDB
6-Methyldipyrido(1,2-a:3',2'-D)imidazol-2-amine	HMDB
6-Methyldipyrido[1,2-a:3',2'-D]imidazol-2-amine, 9ci	HMDB
6-Methylimidazo[1,2-a:5,4-b']dipyridin-2-amine	HMDB
6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine	HMDB
Glu p-1	HMDB
Glu-p-1	HMDB

Chemical Formula

C₁₁H₁₀N₄

Average Molecular Weight

198.2239

Monoisotopic Molecular Weight

198.09054634

IUPAC Name

10-methyl-1,3,8-triazatricyclo[7.4.0.0²,⁷]trideca-2(7),5,8,10,12-pentaen-4-imine

Traditional Name

10-methyl-1,3,8-triazatricyclo[7.4.0.0²,⁷]trideca-2(7),5,8,10,12-pentaen-4-imine

CAS Registry Number

67730-11-4

SMILES

CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12

InChI Identifier

InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)

InChI Key

AYLURHVFAYRSHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Imidazo[1,2-a]pyridine
Aminopyridine
Methylpyridine
N-substituted imidazole
Pyridine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

imidazopyridine (CHEBI:82330 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029749)
Cytoplasm (HMDB: HMDB0029749)

Source

Endogenous

Endogenous (HMDB: HMDB0029749)

Exogenous

Food

Food (HMDB: HMDB0029749)

Environmental

Tobacco Smoke (HMDB: HMDB0029749)

Exogenous (HMDB: HMDB0029749)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.75	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.23	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.18 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.48 m³·mol⁻¹	ChemAxon
Polarizability	21.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.218	31661259
DarkChem	[M-H]-	144.795	31661259
DeepCCS	[M-2H]-	178.791	30932474
DeepCCS	[M+Na]+	153.635	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	145.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.09 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1001 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	74.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	515.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	283.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	302.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	281.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	277.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	50.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	670.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	554.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	250.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	268.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole	CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12	2918.9	Standard polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole	CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12	2299.1	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole	CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12	2380.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TMS,isomer #1	CC1=CC=CN2C1=NC1=C2[NH]C(=N[Si](C)(C)C)C=C1	2315.7	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TMS,isomer #1	CC1=CC=CN2C1=NC1=C2[NH]C(=N[Si](C)(C)C)C=C1	2211.4	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TMS,isomer #2	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C)C(=N)C=C1	2427.2	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TMS,isomer #2	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C)C(=N)C=C1	2222.0	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,2TMS,isomer #1	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C)C(=N[Si](C)(C)C)C=C1	2342.3	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,2TMS,isomer #1	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C)C(=N[Si](C)(C)C)C=C1	2325.8	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TBDMS,isomer #1	CC1=CC=CN2C1=NC1=C2[NH]C(=N[Si](C)(C)C(C)(C)C)C=C1	2554.2	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TBDMS,isomer #1	CC1=CC=CN2C1=NC1=C2[NH]C(=N[Si](C)(C)C(C)(C)C)C=C1	2402.3	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TBDMS,isomer #2	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C(C)(C)C)C(=N)C=C1	2569.1	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,1TBDMS,isomer #2	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C(C)(C)C)C(=N)C=C1	2398.0	Standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,2TBDMS,isomer #1	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C1	2733.0	Semi standard non polar	33892256
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole,2TBDMS,isomer #1	CC1=CC=CN2C1=NC1=C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C1	2695.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole EI-B (Non-derivatized)	splash10-0002-7900000000-8a290d77c5087038c1f8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole EI-B (Non-derivatized)	splash10-0002-7900000000-8a290d77c5087038c1f8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-006w-2900000000-d5430f841c3c788a9b27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 10V, Positive-QTOF	splash10-0002-0900000000-70267db2d6010ca5fb33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 20V, Positive-QTOF	splash10-0002-0900000000-fddf0ed21c86b8cb1bf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 40V, Positive-QTOF	splash10-00lr-3900000000-c09a00f359c30b4d20af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 10V, Negative-QTOF	splash10-0002-0900000000-3d2fd63e5de0725be2e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 20V, Negative-QTOF	splash10-0002-0900000000-7705d1b2af7f6f13a0ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 40V, Negative-QTOF	splash10-05gj-0900000000-82ef970cd82b7f22dfec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 10V, Positive-QTOF	splash10-0002-0900000000-05c168967d43c2ecbb41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 20V, Positive-QTOF	splash10-0002-0900000000-05c168967d43c2ecbb41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 40V, Positive-QTOF	splash10-053v-4900000000-a659168315f7413aad5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 10V, Negative-QTOF	splash10-0002-0900000000-a0a4a639604076f03ed6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 20V, Negative-QTOF	splash10-0002-0900000000-a0a4a639604076f03ed6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole 40V, Negative-QTOF	splash10-007k-0900000000-a872d644c2747020836c	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000950

KNApSAcK ID

Not Available

Chemspider ID

45327

KEGG Compound ID

C19244

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49971

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole (HMDB0029749)

MOL for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

3D MOL for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

3D SDF for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

3D-SDF for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

PDB for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

3D PDB for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

SMILES for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

INCHI for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

Structure for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

3D Structure for HMDB0029749 (2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra