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Showing metabocard for Buccoxime (HMDB0036030)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:49 UTC
Update Date2022-03-07 02:54:45 UTC
HMDB IDHMDB0036030
Secondary Accession Numbers
  • HMDB36030
Metabolite Identification
Common NameBuccoxime
DescriptionBuccoxime belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Buccoxime is a buchu, clean, and fresh tasting compound. Based on a literature review very few articles have been published on Buccoxime.
Structure
Data?1563862810
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036030 (Buccoxime)

  Mrv0541 05061308512D          

 12 13  0  0  0  0            999 V2000
   -0.0020   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036030 (Buccoxime)

HMDB0036030
     RDKit          3D
Buccoxime
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.9358    1.7280    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.6136    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7246    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.8894    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6423    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.3196   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.1211   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.2520   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.8302   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.6864    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.3933    1.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    1.2891    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    1.9204    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    1.4224    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.6257    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6532    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.8720   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.5835   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -2.5264    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -2.4340   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.5477    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.7049   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.9414   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.5317    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.0450   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.1770   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.8027   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    0.7280   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.0433    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
  9  2  1  0
 10  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END
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3D SDF for HMDB0036030 (Buccoxime)

  Mrv0541 05061308512D          

 12 13  0  0  0  0            999 V2000
   -0.0020   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036030

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CCC1)C2=NO

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3

> <INCHI_KEY>
RADAAKRXEPVXBU-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.26432887061754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2319493086666666

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.569562257936905

> <JCHEM_PKA_STRONGEST_BASIC>
2.0432264128218933

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
48.4179

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036030 (Buccoxime)

HMDB0036030
     RDKit          3D
Buccoxime
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.9358    1.7280    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.6136    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7246    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.8894    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6423    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.3196   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.1211   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.2520   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.8302   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.6864    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.3933    1.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    1.2891    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    1.9204    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    1.4224    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    2.6257    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.6532    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.8720   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.5835   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -2.5264    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -2.4340   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.5477    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.7049   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.9414   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.5317    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.0450   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.1770   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.8027   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    0.7280   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.0433    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
  9  2  1  0
 10  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END
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PDB for HMDB0036030 (Buccoxime)

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      -0.004  -0.812   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.903   0.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.008  -1.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.713  -1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.107  -3.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.656  -2.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.144   1.104   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.396   1.082   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    9   10   11                                                  
CONECT    9    1    4    6    8                                             
CONECT   10    2    5    7    8                                             
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0036030 (Buccoxime)

COMPND    HMDB0036030
HETATM    1  C1  UNL     1      -1.936   1.728   0.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.097   0.614   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.702  -0.725   0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.813  -1.889   0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.648  -1.642   0.375  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.974  -0.320  -0.308  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.443  -0.121  -0.407  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.234  -0.252  -1.594  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.800   0.830  -1.359  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.324   0.686   0.609  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.832   1.393   1.531  1.00  0.00           N  
HETATM   12  O1  UNL     1       2.157   1.289   1.799  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.724   1.920   1.743  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.005   1.422   0.584  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.805   2.626   0.038  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.318  -0.653   1.281  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.482  -0.872  -0.469  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.016  -2.584  -0.528  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.065  -2.526   1.241  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.242  -2.434  -0.124  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.048  -1.548   1.418  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.829  -0.705  -1.247  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.715   0.941  -0.540  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.902  -0.532   0.537  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.866  -0.045  -2.475  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.341  -1.177  -1.842  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.258   1.803  -1.496  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.682   0.728  -1.993  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.830   2.043   1.738  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    9   10
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   10
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   27   28
CONECT   10   11   11
CONECT   11   12
CONECT   12   29
END
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SMILES for HMDB0036030 (Buccoxime)

CC12CCC(C)(CCC1)C2=NO
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INCHI for HMDB0036030 (Buccoxime)

InChI=1S/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,5-dimethylbicyclo(3.2.1)Octan-8-one oximeHMDB
bicyclo(3.2.1)Octan-8-one, 1,5-dimethyl-, oximeHMDB
Chemical FormulaC10H17NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
IUPAC NameN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine
Traditional NameN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine
CAS Registry Number75147-23-8
SMILES
CC12CCC(C)(CCC1)C2=NO
InChI Identifier
InChI=1S/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3
InChI KeyRADAAKRXEPVXBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentKetoximes
Alternative Parents
Substituents
  • Ketoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point250.00 to 251.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility836.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014848
KNApSAcK IDNot Available
Chemspider ID145690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound166450
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004001
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.. .