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Showing metabocard for 2-methyl chinoxaline (HMDB0303877)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:19:36 UTC
Update Date2021-09-24 05:19:37 UTC
HMDB IDHMDB0303877
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-methyl chinoxaline
Description2-methylquinoxaline belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review a significant number of articles have been published on 2-methylquinoxaline.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303877 (2-methyl chinoxaline)


  Mrv1652304272019172D          

 11 12  0  0  0  0            999 V2000
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0303877 (2-methyl chinoxaline)

HMDB0303877
     RDKit          3D
2-methyl chinoxaline
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2849    0.6383    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.1462    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.1998    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.6555    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8418    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3413    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.4964   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.8487   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.3312   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.4976   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.9964   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.1412   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.9486    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5151   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -1.8554    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -2.3944    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.8905   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    1.4993   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.3950   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0303877 (2-methyl chinoxaline)


  Mrv1652304272019172D          

 11 12  0  0  0  0            999 V2000
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3

> <INCHI_KEY>
ALHUXMDEZNLFTA-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.177

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.576489867749299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylquinoxaline

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.4304485389999997

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.316594595191407

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
42.0419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylquinoxaline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303877 (2-methyl chinoxaline)

HMDB0303877
     RDKit          3D
2-methyl chinoxaline
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2849    0.6383    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.1462    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.1998    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.6555    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8418    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3413    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.4964   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.8487   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.3312   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.4976   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.9964   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.1412   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.9486    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5151   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -1.8554    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -2.3944    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.8905   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    1.4993   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.3950   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0303877 (2-methyl chinoxaline)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.540   2.667   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   11                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0303877 (2-methyl chinoxaline)

COMPND    HMDB0303877
HETATM    1  C1  UNL     1       3.285   0.638   0.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.885   0.146   0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.666  -1.200   0.265  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.401  -1.656   0.267  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.674  -0.842   0.090  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.962  -1.341   0.097  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.037  -0.496  -0.085  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.792   0.849  -0.272  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.500   1.331  -0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.400   0.498  -0.096  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.858   0.996  -0.104  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.969  -0.141  -0.268  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.617   0.949   1.098  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.341   1.515  -0.597  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.516  -1.855   0.407  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.152  -2.394   0.244  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.059  -0.891  -0.079  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.651   1.499  -0.414  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.313   2.395  -0.426  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5
CONECT    5    6   10
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
END
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SMILES for HMDB0303877 (2-methyl chinoxaline)

CC1=NC2=CC=CC=C2N=C1
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INCHI for HMDB0303877 (2-methyl chinoxaline)

InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-1,4-naphthyridineChEBI
Chemical FormulaC9H8N2
Average Molecular Weight144.177
Monoisotopic Molecular Weight144.068748266
IUPAC Name2-methylquinoxaline
Traditional Name2-methylquinoxaline
CAS Registry NumberNot Available
SMILES
CC1=NC2=CC=CC=C2N=C1
InChI Identifier
InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
InChI KeyALHUXMDEZNLFTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Benzenoid
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.72ALOGPS
logP1.43ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+129.50932859911
AllCCS[M+H-H2O]+124.75532859911
AllCCS[M+Na]+135.22732859911
AllCCS[M+NH4]+133.94632859911
AllCCS[M-H]-130.1232859911
AllCCS[M+Na-2H]-131.04432859911
AllCCS[M+HCOO]-132.1232859911
DeepCCS[M+H]+131.07930932474
DeepCCS[M-H]-127.82730932474
DeepCCS[M-2H]-164.86330932474
DeepCCS[M+Na]+140.34930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6019 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1157.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid202.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid114.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid300.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid332.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid738.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid60.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid963.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate347.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA294.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water144.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 10V, Positive-QTOFsplash10-0002-0900000000-6f4c1ad46114ad58866a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 20V, Positive-QTOFsplash10-0002-0900000000-b21a1a69ab5c8a594d9a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 40V, Positive-QTOFsplash10-0udi-3900000000-2e4a25c461ae2f7a58402019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 10V, Negative-QTOFsplash10-0006-0900000000-d733aee7e8bfdea9355b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 20V, Negative-QTOFsplash10-0006-0900000000-d8e8ca796ab7c6f80ed92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 40V, Negative-QTOFsplash10-0006-0900000000-8b00ac21cd95c91193cb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 10V, Positive-QTOFsplash10-0002-0900000000-95bbe2b7dfc9b9638ba02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 20V, Positive-QTOFsplash10-0002-0900000000-473bdf73e47d3d1cb6d22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 40V, Positive-QTOFsplash10-014l-9400000000-5e8bf67a0372eaa2968b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 10V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 20V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl chinoxaline 40V, Negative-QTOFsplash10-0006-1900000000-455c8e647b70b35522cb2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029716
KNApSAcK IDNot Available
Chemspider ID22148
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132812
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available