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Showing metabocard for 3-Acetyl-2,7-naphthyridine (HMDB0037296)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:09 UTC
Update Date2023-02-21 17:25:48 UTC
HMDB IDHMDB0037296
Secondary Accession Numbers
  • HMDB37296
Metabolite Identification
Common Name3-Acetyl-2,7-naphthyridine
Description3-Acetyl-2,7-naphthyridine belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. 3-Acetyl-2,7-naphthyridine has been detected, but not quantified in, several different foods, such as herbal tea, fats and oils, green tea, teas (Camellia sinensis), and red tea. This could make 3-acetyl-2,7-naphthyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Acetyl-2,7-naphthyridine.
Structure
Data?1677000348
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

  Mrv0541 05061309412D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
M  END
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3D MOL for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

HMDB0037296
     RDKit          3D
3-Acetyl-2,7-naphthyridine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.7839   -0.0939    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.7369   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.8931   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.1934    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.9340   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.4396   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    1.1732   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.6746   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.5703   -0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.3301    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.8417    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.5612    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.0438    0.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -1.1189    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2106    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    0.2938    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.9327   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    2.1710   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.2202   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.3287    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.5632    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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 12  1  0
 12 13  2  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

  Mrv0541 05061309412D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC2=CC=NC=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3

> <INCHI_KEY>
VBBXXOOMKKQNNS-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O

> <MOLECULAR_WEIGHT>
172.1833

> <EXACT_MASS>
172.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.609013058762436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,7-naphthyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.47087556300000005

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.907295555759262

> <JCHEM_PKA_STRONGEST_BASIC>
4.3766330605387544

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
48.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,7-naphthyridin-3-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

HMDB0037296
     RDKit          3D
3-Acetyl-2,7-naphthyridine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.7839   -0.0939    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.7369   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.8931   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.1934    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.9340   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.4396   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    1.1732   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.6746   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.5703   -0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.3301    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.8417    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.5612    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.0438    0.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -1.1189    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2106    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    0.2938    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.9327   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    2.1710   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.2202   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.3287    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.5632    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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 12  1  0
 12 13  2  0
 13  4  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7    1   10   13                                                  
CONECT    8    2    4    9                                                  
CONECT    9    5    6    8                                                  
CONECT   10    4    7   12                                                  
CONECT   11    3    5                                                       
CONECT   12    6   10                                                       
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

COMPND    HMDB0037296
HETATM    1  C1  UNL     1       3.784  -0.094   0.417  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.639   0.737  -0.022  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.852   1.893  -0.451  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.287   0.193   0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.189   0.934  -0.346  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.098   0.440  -0.283  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.206   1.173  -0.680  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.485   0.675  -0.615  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.670  -0.570  -0.148  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.610  -1.330   0.255  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.328  -0.842   0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.215  -1.561   0.586  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.042  -1.044   0.511  1.00  0.00           N  
HETATM   14  H1  UNL     1       3.602  -1.119   0.002  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.682  -0.211   1.523  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.751   0.294   0.102  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.360   1.933  -0.718  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.064   2.171  -1.055  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.369   1.220  -0.916  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.751  -2.329   0.630  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.392  -2.563   0.959  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12
CONECT   12   13   13   21
END
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SMILES for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

CC(=O)C1=CC2=CC=NC=C2C=N1
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INCHI for HMDB0037296 (3-Acetyl-2,7-naphthyridine)

InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,7-Naphthyridine-3-methylketoneMeSH
1-(2,7-Naphthyridin-3-yl)-ethanoneHMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9ciHMDB
NaphthyridylmethylketoneHMDB
3-Acetyl-2,7-naphthyridineMeSH
Chemical FormulaC10H8N2O
Average Molecular Weight172.1833
Monoisotopic Molecular Weight172.063662888
IUPAC Name1-(2,7-naphthyridin-3-yl)ethan-1-one
Traditional Name1-(2,7-naphthyridin-3-yl)ethanone
CAS Registry Number73607-00-8
SMILES
CC(=O)C1=CC2=CC=NC=C2C=N1
InChI Identifier
InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
InChI KeyVBBXXOOMKKQNNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassNaphthyridines
Direct ParentNaphthyridines
Alternative Parents
Substituents
  • Naphthyridine
  • Aryl alkyl ketone
  • Aryl ketone
  • Pyridine
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility12530 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016315
KNApSAcK IDC00054660
Chemspider ID137230
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155795
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .