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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:53:17 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040358

Secondary Accession Numbers

HMDB40358

Metabolite Identification

Common Name

(R)-Bitalin A

Description

(R)-Bitalin A belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure (R)-Bitalin A has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, black tea, herbal tea, and herbs and spices. This could make (R)-bitalin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Bitalin A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040358
     RDKit          3D
(R)-Bitalin A
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6245   -1.1977    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.0975    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.6920   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.9555    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.4102    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.5353    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.2191    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.4508    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0739   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.3469    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.0271   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.9366    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.5676   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.8158   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.4253   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.5489   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -1.8576    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.4609    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.7341   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    0.1696   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    2.4809   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4261    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.2801    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.6047    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.9525    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.0380   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.9932   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.7281   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    0.8675   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3232   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061311472D          

 16 17  0  0  0  0            999 V2000
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040358

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3

> <INCHI_KEY>
JRWKMIYLVXKKAN-UHFFFAOYSA-N

> <FORMULA>
C13H14O3

> <MOLECULAR_WEIGHT>
218.2485

> <EXACT_MASS>
218.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.607815078769818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.1667175836666663

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.30272369244213

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.072366948092505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7548241602993135

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
61.12320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040358
     RDKit          3D
(R)-Bitalin A
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6245   -1.1977    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.0975    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.6920   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.9555    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.4102    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.5353    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.2191    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.4508    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0739   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.3469    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.0271   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.9366    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.5676   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.8158   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.4253   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.5489   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -1.8576    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.4609    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.7341   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    0.1696   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    2.4809   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4261    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.2801    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.6047    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.9525    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.0380   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.9932   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.7281   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    0.8675   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3232   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
M  END

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       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.433   2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   11                                                       
CONECT    6   11   13                                                       
CONECT    7    8   14                                                       
CONECT    8    1    7   13                                                  
CONECT    9    2   10   15                                                  
CONECT   10    3    5    9                                                  
CONECT   11    5    6   12                                                  
CONECT   12    4   11   16                                                  
CONECT   13    6    8   16                                                  
CONECT   14    7                                                            
CONECT   15    9                                                            
CONECT   16   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0040358
HETATM    1  C1  UNL     1      -3.625  -1.198   1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.235  -0.098   0.407  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.326   0.692  -0.308  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.417   1.955   0.218  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.851   0.410   0.384  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.928  -0.535   1.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.392  -0.219   0.376  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.703  -0.451   0.705  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.764  -0.074  -0.091  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.156  -0.347   0.309  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.317   0.027  -0.490  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.343  -0.937   1.404  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.461   0.568  -1.275  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.140   0.816  -1.634  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.095   0.425  -0.813  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.308   0.549  -0.930  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.981  -1.858   1.560  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.698  -1.461   0.963  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.965   0.734  -1.374  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.292   0.170  -0.269  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.033   2.481  -0.315  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.868   1.426   0.882  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.861  -0.280   2.142  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.151  -1.605   0.952  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.945  -0.953   1.630  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.131   0.038  -1.585  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.743   0.993  -0.128  1.00  0.00           H  
HETATM   28  H12 UNL     1       6.116  -0.728  -0.327  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.294   0.868  -1.907  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.940   1.323  -2.573  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    5
CONECT    3    4   19   20
CONECT    4   21
CONECT    5    6   16   22
CONECT    6    7   23   24
CONECT    7    8    8   15
CONECT    8    9   25
CONECT    9   10   13   13
CONECT   10   11   12   12
CONECT   11   26   27   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16
END

HMDB0040358
     RDKit          3D
(R)-Bitalin A
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6245   -1.1977    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.0975    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.6920   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.9555    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.4102    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.5353    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.2191    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.4508    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0739   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.3469    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.0271   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.9366    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.5676   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.8158   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.4253   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.5489   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -1.8576    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.4609    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.7341   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    0.1696   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    2.4809   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4261    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.2801    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.6047    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.9525    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.0380   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.9932   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.7281   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    0.8675   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3232   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄O₃

Average Molecular Weight

218.2485

Monoisotopic Molecular Weight

218.094294314

IUPAC Name

1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

Traditional Name

1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

CAS Registry Number

35844-67-8

SMILES

CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1

InChI Identifier

InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3

InChI Key

JRWKMIYLVXKKAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040358)
Cytoplasm (HMDB: HMDB0040358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040358)

Source

Exogenous

Food

Food (HMDB: HMDB0040358)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040358)

Not Available

Nutrient (HMDB: HMDB0040358)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2043 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.17	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.12 m³·mol⁻¹	ChemAxon
Polarizability	23.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.662	31661259
DarkChem	[M-H]-	150.784	31661259
DeepCCS	[M+H]+	150.802	30932474
DeepCCS	[M-H]-	148.406	30932474
DeepCCS	[M-2H]-	181.531	30932474
DeepCCS	[M+Na]+	156.724	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	152.8	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Bitalin A	CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1	2907.9	Standard polar	33892256
(R)-Bitalin A	CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1	1863.7	Standard non polar	33892256
(R)-Bitalin A	CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1	1998.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Bitalin A,1TMS,isomer #1	C=C(CO[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1	2028.9	Semi standard non polar	33892256
(R)-Bitalin A,1TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1	2245.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Bitalin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-7940000000-beac6a495a1384c191b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Bitalin A GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9230000000-3a0beda2953828fdbed1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Bitalin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Bitalin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 10V, Positive-QTOF	splash10-0uxr-0290000000-4f7cd0b8b70a5c82c367	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 20V, Positive-QTOF	splash10-0udi-1790000000-2e9d300972e1980b487f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 40V, Positive-QTOF	splash10-001i-3900000000-d3e1aded9461866e5692	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 10V, Negative-QTOF	splash10-014i-0390000000-ee897d2ff30966349ab7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 20V, Negative-QTOF	splash10-00ks-1920000000-5cfb80585395f905ae2a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 40V, Negative-QTOF	splash10-0a4r-8900000000-f828c1b345e4d1418203	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 10V, Positive-QTOF	splash10-014i-0390000000-8686f187d75a6d9be361	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 20V, Positive-QTOF	splash10-0uxr-1890000000-a5e4c7d87e6590ca4c3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 40V, Positive-QTOF	splash10-0007-1900000000-52a65f251b53e99c4148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 10V, Negative-QTOF	splash10-000j-0910000000-4cb4568deb059e2cf1bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 20V, Negative-QTOF	splash10-0002-0900000000-4034917874fe0a1862a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Bitalin A 40V, Negative-QTOF	splash10-014m-0900000000-39826d229d40a874d937	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020086

KNApSAcK ID

C00045684

Chemspider ID

22370124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12414277

PDB ID

Not Available

ChEBI ID

174109

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-Bitalin A (HMDB0040358)

MOL for HMDB0040358 ((R)-Bitalin A)

3D MOL for HMDB0040358 ((R)-Bitalin A)

3D SDF for HMDB0040358 ((R)-Bitalin A)

3D-SDF for HMDB0040358 ((R)-Bitalin A)

PDB for HMDB0040358 ((R)-Bitalin A)

3D PDB for HMDB0040358 ((R)-Bitalin A)

SMILES for HMDB0040358 ((R)-Bitalin A)

INCHI for HMDB0040358 ((R)-Bitalin A)

Structure for HMDB0040358 ((R)-Bitalin A)

3D Structure for HMDB0040358 ((R)-Bitalin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra