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Showing metabocard for Buntansin A (HMDB0035086)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:48 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035086
Secondary Accession Numbers
  • HMDB35086
Metabolite Identification
Common NameBuntansin A
DescriptionBuntansin A belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Buntansin A has been detected, but not quantified in, citrus. This could make buntansin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Buntansin A.
Structure
Data?1563862663
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035086 (Buntansin A)


  Mrv0541 05061308142D          

 16 17  0  0  0  0            999 V2000
    5.0013   -1.2375    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
    2.8579   -1.6500    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
    3.5724   -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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000   -1.6500    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035086 (Buntansin A)

HMDB0035086
     RDKit          3D
Buntansin A
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.3103   -1.5068    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.2203    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0830    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.1472    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.9570    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.0078    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.8747   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -2.8629   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.6273   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.5060   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.3177   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    1.3922   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.1919    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    2.3307    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    2.1512    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    3.6061    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.8796    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -2.2271   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.4083   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -2.1598    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -0.5007   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.5112   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    2.3809   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    4.0749   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  3  1  0
 11  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0035086 (Buntansin A)


  Mrv0541 05061308142D          

 16 17  0  0  0  0            999 V2000
    5.0013   -1.2375    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
    2.8579   -1.6500    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
    3.5724   -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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000   -1.6500    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035086

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)

> <INCHI_KEY>
GQYZDAIERJIQDI-UHFFFAOYSA-N

> <FORMULA>
C11H8O5

> <MOLECULAR_WEIGHT>
220.1782

> <EXACT_MASS>
220.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.566812190550596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2-oxo-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2832712576666665

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8275232293334964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8974525605534405

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
55.268000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-oxochromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035086 (Buntansin A)

HMDB0035086
     RDKit          3D
Buntansin A
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.3103   -1.5068    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.2203    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0830    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.1472    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.9570    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.0078    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.8747   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -2.8629   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.6273   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.5060   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.3177   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    1.3922   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.1919    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    2.3307    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    2.1512    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    3.6061    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.8796    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -2.2271   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.4083   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -2.1598    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -0.5007   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.5112   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    2.3809   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    4.0749   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  3  1  0
 11  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 16 24  1  0
M  END
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PDB for HMDB0035086 (Buntansin A)

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  -2.310   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2   10                                                       
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    2    4    8                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    6   16                                                  
CONECT    9    5    7   15                                                  
CONECT   10    3   12   16                                                  
CONECT   11    7   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    1    9                                                       
CONECT   16    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0035086 (Buntansin A)

COMPND    HMDB0035086
HETATM    1  C1  UNL     1      -3.310  -1.507   0.152  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.736  -0.220   0.116  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.339  -0.083   0.070  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.490  -1.147   0.059  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.894  -0.957   0.013  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.689  -2.008   0.002  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.990  -1.875  -0.040  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.778  -2.863  -0.051  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.576  -0.627  -0.076  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.802   0.506  -0.068  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.416   0.318  -0.022  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.573   1.392  -0.010  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.796   1.192   0.036  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.683   2.331   0.048  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.915   2.151   0.089  1.00  0.00           O  
HETATM   16  O5  UNL     1      -1.179   3.606   0.014  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.166  -1.880   1.208  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.822  -2.227  -0.529  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.404  -1.408  -0.034  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.877  -2.160   0.085  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.654  -0.501  -0.112  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.190   1.511  -0.094  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.024   2.381  -0.038  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.868   4.075  -0.816  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   20
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   24
END
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SMILES for HMDB0035086 (Buntansin A)

COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O
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INCHI for HMDB0035086 (Buntansin A)

InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Methoxycoumarin-6-carboxylic acidHMDB
BuntansinHMDB
7-Methoxy-2-oxo-2H-chromene-6-carboxylateGenerator
Chemical FormulaC11H8O5
Average Molecular Weight220.1782
Monoisotopic Molecular Weight220.037173366
IUPAC Name7-methoxy-2-oxo-2H-chromene-6-carboxylic acid
Traditional Name7-methoxy-2-oxochromene-6-carboxylic acid
CAS Registry Number52525-63-0
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O
InChI Identifier
InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14)
InChI KeyGQYZDAIERJIQDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • O-methoxybenzoic acid or derivatives
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point237 - 239 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3703 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.91ALOGPS
logP1.28ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.27 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.62131661259
DarkChem[M-H]-150.93331661259
DeepCCS[M+H]+145.32930932474
DeepCCS[M-H]-142.97130932474
DeepCCS[M-2H]-176.47730932474
DeepCCS[M+Na]+151.42230932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.032859911
AllCCS[M+NH4]+150.132859911
AllCCS[M+Na]+151.232859911
AllCCS[M-H]-146.032859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Buntansin ACOC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O3046.7Standard polar33892256
Buntansin ACOC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O2038.0Standard non polar33892256
Buntansin ACOC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O2226.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Buntansin A,1TMS,isomer #1COC1=CC2=C(C=CC(=O)O2)C=C1C(=O)O[Si](C)(C)C2294.9Semi standard non polar33892256
Buntansin A,1TBDMS,isomer #1COC1=CC2=C(C=CC(=O)O2)C=C1C(=O)O[Si](C)(C)C(C)(C)C2525.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Buntansin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fml-0910000000-f63599cc70ecb543fb4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Buntansin A GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-7390000000-964b640dec469c360fbb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Buntansin A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 10V, Positive-QTOFsplash10-00di-0090000000-d99f321fef6f4afad0662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 20V, Positive-QTOFsplash10-00fr-0590000000-f73ecaaaae4592ebd8142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 40V, Positive-QTOFsplash10-00fs-0900000000-d18aa8a75b859a347a322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 10V, Negative-QTOFsplash10-016r-0790000000-b9746a3f061ffc1deea22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 20V, Negative-QTOFsplash10-004i-0910000000-0e77fa6431e5746cd65a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 40V, Negative-QTOFsplash10-001i-0900000000-f4b6176d6fa6a878a4282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 10V, Negative-QTOFsplash10-014i-0490000000-8e01df673a5ebb5faaba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 20V, Negative-QTOFsplash10-004i-0910000000-5649a18db3fd9dd8d24f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 40V, Negative-QTOFsplash10-00xr-0900000000-b30dee6eea17bcf7d1472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 10V, Positive-QTOFsplash10-0fk9-0090000000-b1758e129838b051e0492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 20V, Positive-QTOFsplash10-0udi-0490000000-439f71a8d5b0b05fd6c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buntansin A 40V, Positive-QTOFsplash10-004i-1900000000-4da96b1628feba9713632021-09-23Wishart LabView Spectrum
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 IDFDB013713
KNApSAcK IDC00019803
Chemspider ID30777072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15627934
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1847591
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.. .