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Showing metabocard for Betamipron (HMDB0034250)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:13 UTC
Update Date2023-02-21 17:24:06 UTC
HMDB IDHMDB0034250
Secondary Accession Numbers
  • HMDB34250
Metabolite Identification
Common NameBetamipron
DescriptionBetamipron belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Betamipron.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034250 (Betamipron)

  Mrv0541 02241218482D          

 14 14  0  0  0  0            999 V2000
    0.7428    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034250 (Betamipron)

HMDB0034250
     RDKit          3D
Betamipron
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5549    0.3401   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    0.1783   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.0085    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.1956    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.7586   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.7616   -0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.3658   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    1.4640   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.2537   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9983   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.0623    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.0639    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.3011    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    1.3858    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -0.8324    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.2329   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.0661    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.7981   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.4436   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.6805   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -1.9248   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -2.0205    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.0474    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.2130    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.3407    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0034250 (Betamipron)

  Mrv0541 02241218482D          

 14 14  0  0  0  0            999 V2000
    0.7428    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034250

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
CWXYHOHYCJXYFQ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7260759123645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(phenylformamido)propanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7625582206666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.013640059658911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114758100786617

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8473296628331987

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.81710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanine, N-benzoyl-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034250 (Betamipron)

HMDB0034250
     RDKit          3D
Betamipron
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5549    0.3401   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    0.1783   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.0085    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.1956    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.7586   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.7616   -0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.3658   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    1.4640   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.2537   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9983   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.0623    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.0639    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.3011    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    1.3858    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -0.8324    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.2329   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.0661    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.7981   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.4436   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.6805   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -1.9248   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -2.0205    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.0474    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    2.2130    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.3407    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0034250 (Betamipron)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.387   3.468   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.620   2.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.007   3.468   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.620   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.387   0.385   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.387  -1.155   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.001  -1.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.001  -3.468   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.387  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.387   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.620   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.007   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.007  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.620  -1.926   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0034250 (Betamipron)

COMPND    HMDB0034250
HETATM    1  O1  UNL     1       4.555   0.340  -1.378  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.250   0.178  -0.167  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.276  -0.008   0.761  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.809   0.196   0.188  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.031  -0.759  -0.712  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.621  -0.762  -0.383  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.229   0.366  -0.442  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.249   1.464  -0.805  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.631   0.254  -0.088  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.252  -0.998  -0.031  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.593  -1.062   0.324  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.329   0.064   0.621  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.735   1.301   0.570  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.386   1.386   0.216  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.880  -0.832   0.629  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.449   1.233  -0.083  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.605  -0.066   1.231  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.432  -1.798  -0.612  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.202  -0.444  -1.759  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.213  -1.680  -0.070  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.736  -1.925  -0.256  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.122  -2.021   0.381  1.00  0.00           H  
HETATM   23  H9  UNL     1      -5.369  -0.047   0.892  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.297   2.213   0.808  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.894   2.341   0.164  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for HMDB0034250 (Betamipron)

OC(=O)CCNC(=O)C1=CC=CC=C1
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INCHI for HMDB0034250 (Betamipron)

InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(benzoylamino)Propionic acidHMDB
3-Benzamidopropanoic acidHMDB
3-Benzamidopropionic acidHMDB
Benzoyl-beta-alanineHMDB
Betamipron, innHMDB
N-(Phenylcarbonyl)-beta-alanineHMDB
N-Benzoyl-b-alanine, 9ciHMDB
N-Benzoyl-beta-alanineHMDB
N-BenzoylalanineHMDB
N-Benzoylalanine monosodium salt, (L-ala)-isomerMeSH
N-Benzoylalanine, (D-ala)-isomerMeSH
N-Benzoyl-D-alanineMeSH
N-Benzoylalanine, (DL-ala)-isomerMeSH
N-Benzoylalanine, (beta-ala)-isomerMeSH
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Name3-(phenylformamido)propanoic acid
Traditional Nameβ-alanine, N-benzoyl-
CAS Registry Number3440-28-6
SMILES
OC(=O)CCNC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChI KeyCWXYHOHYCJXYFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point120 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available138.687http://allccs.zhulab.cn/database/detail?ID=AllCCS00000913
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 IDFDB012564
KNApSAcK IDNot Available
Chemspider ID64711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBetamipron
METLIN IDNot Available
PubChem Compound71651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .