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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:14 UTC

Update Date

2023-02-21 17:28:41 UTC

HMDB ID

HMDB0041406

Secondary Accession Numbers

HMDB41406

Metabolite Identification

Common Name

Bancroftinone

Description

Bancroftinone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Bancroftinone has been detected, but not quantified in, herbs and spices. This could make bancroftinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bancroftinone.

Structure

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

HMDB0041406
     RDKit          3D
Bancroftinone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.8297   -1.3089   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.2240   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.2876   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4524   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.4619   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -2.6779   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.3173    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.3662    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.6272    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.6755    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8851    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.9842    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.9085   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.8669    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.1176    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -1.9060   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.0156   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.9533    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -2.3583   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -3.5165   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -2.4236    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.4243    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.0265   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.4861   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    3.3537    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    3.7487   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.7437   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.8969    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.6804    1.3989 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061312392D          

 15 15  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -0.7145    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041406

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3

> <INCHI_KEY>
DUTVTRPNMVUOIS-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72299031813983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.0754068709999998

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.197557213326366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.611097067887235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6527991488240366

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
56.409300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041406
     RDKit          3D
Bancroftinone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.8297   -1.3089   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.2240   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.2876   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4524   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.4619   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -2.6779   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.3173    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.3662    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.6272    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.6755    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8851    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.9842    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.9085   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.8669    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.1176    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -1.9060   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.0156   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.9533    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -2.3583   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -3.5165   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -2.4236    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.4243    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.0265   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.4861   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    3.3537    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    3.7487   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.7437   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.8969    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.6804    1.3989 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    8    9                                                       
CONECT    6    1    9   11                                                  
CONECT    7    2   10   12                                                  
CONECT    8    5   10   13                                                  
CONECT    9    5    6   14                                                  
CONECT   10    7    8   11                                                  
CONECT   11    6   10   15                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    3    9                                                       
CONECT   15    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041406
HETATM    1  C1  UNL     1      -3.830  -1.309  -0.476  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.013  -0.224  -0.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.647  -0.288  -0.037  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.980  -1.452  -0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.411  -1.462  -0.113  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.059  -2.678  -0.332  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.097  -0.317   0.214  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.545  -0.366   0.339  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.264  -1.627   0.117  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.180   0.676   0.637  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.409   0.885   0.426  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.144   1.984   0.747  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.696   2.908  -0.145  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.948   0.867   0.294  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.715   2.118   0.509  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.347  -1.906  -1.279  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.825  -1.016  -0.805  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.910  -1.953   0.442  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.486  -2.358  -0.497  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.553  -3.516  -0.571  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.007  -2.424   0.872  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.364  -1.424   0.291  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.189  -2.027  -0.916  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.039   2.486  -1.089  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.603   3.354   0.355  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.980   3.749  -0.251  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.667   2.744  -0.410  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.796   1.897   0.670  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.376   2.680   1.399  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6    7    7
CONECT    6   20
CONECT    7    8   11
CONECT    8    9   10   10
CONECT    9   21   22   23
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   24   25   26
CONECT   14   15
CONECT   15   27   28   29
END

HMDB0041406
     RDKit          3D
Bancroftinone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.8297   -1.3089   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.2240   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.2876   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4524   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.4619   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -2.6779   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.3173    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.3662    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.6272    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.6755    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8851    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.9842    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.9085   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.8669    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.1176    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -1.9060   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.0156   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.9533    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -2.3583   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -3.5165   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -2.4236    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.4243    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.0265   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.4861   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    3.3537    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    3.7487   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.7437   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.8969    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.6804    1.3989 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6'-Hydroxy-2',4'-dimethoxy-3'-methylacetophenone	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one

Traditional Name

1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone

CAS Registry Number

14964-98-8

SMILES

COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1

InChI Identifier

InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3

InChI Key

DUTVTRPNMVUOIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Acetophenone
Phenoxy compound
Anisole
Benzoyl
P-cresol
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041406)
Cytoplasm (HMDB: HMDB0041406)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041406)

Source

Exogenous

Food

Food (HMDB: HMDB0041406)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041406)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041406)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	44 - 45 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	758.4 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	1.12 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.08	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.41 m³·mol⁻¹	ChemAxon
Polarizability	21.72 Å³	ChemAxon
Number of Rings	1	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]+	149.06	31661259
DarkChem	[M-H]-	148.613	31661259
DeepCCS	[M+H]+	151.612	30932474
DeepCCS	[M-H]-	149.254	30932474
DeepCCS	[M-2H]-	182.293	30932474
DeepCCS	[M+Na]+	157.705	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.6	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.3	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	147.9	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bancroftinone	COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1	2295.3	Standard polar	33892256
Bancroftinone	COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1	1686.6	Standard non polar	33892256
Bancroftinone	COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1	1693.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bancroftinone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(C)=O)C(OC)=C1C	1746.5	Semi standard non polar	33892256
Bancroftinone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(OC)=C1C	1984.7	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 - Bancroftinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0295-2910000000-83296281c507d4f174d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bancroftinone GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4290000000-832ecab47712fc8ed7e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bancroftinone 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 - Bancroftinone 10V, Positive-QTOF	splash10-03di-0390000000-fe77c1961a4a8e9f8c26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 20V, Positive-QTOF	splash10-03di-0980000000-af2036f4fff8a6a0ec96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 40V, Positive-QTOF	splash10-08or-2900000000-cddb34b00e57208b9ac6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 10V, Negative-QTOF	splash10-0a4i-0190000000-d987cf7e83ac4620ed3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 20V, Negative-QTOF	splash10-066r-0930000000-24068499e70a339f8d5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 40V, Negative-QTOF	splash10-0ap0-5900000000-7ada937ff6d64051f6f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 10V, Positive-QTOF	splash10-03di-0190000000-7ebd691a8cb91b449600	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 20V, Positive-QTOF	splash10-0006-0920000000-313fc02056ebfe8536a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 40V, Positive-QTOF	splash10-0036-9400000000-215ddf194f1365f36f36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 10V, Negative-QTOF	splash10-0a4i-0090000000-d7d78c2420ea52111b10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 20V, Negative-QTOF	splash10-0a4i-0980000000-bce69b138cb2a5f79d58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bancroftinone 40V, Negative-QTOF	splash10-0pvr-9500000000-05e9006e7f9ef8d86a26	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB021347

KNApSAcK ID

Not Available

Chemspider ID

9462259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11287272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1562961

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 Bancroftinone (HMDB0041406)

MOL for HMDB0041406 (Bancroftinone)

3D MOL for HMDB0041406 (Bancroftinone)

3D SDF for HMDB0041406 (Bancroftinone)

3D-SDF for HMDB0041406 (Bancroftinone)

PDB for HMDB0041406 (Bancroftinone)

3D PDB for HMDB0041406 (Bancroftinone)

SMILES for HMDB0041406 (Bancroftinone)

INCHI for HMDB0041406 (Bancroftinone)

Structure for HMDB0041406 (Bancroftinone)

3D Structure for HMDB0041406 (Bancroftinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra