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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:39 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036616

Secondary Accession Numbers

HMDB36616

Metabolite Identification

Common Name

Pseudobaptigenin

Description

Pseudobaptigenin, also known as psi-baptigenin, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, pseudobaptigenin is considered to be a flavonoid. Pseudobaptigenin has been detected, but not quantified in, several different foods, such as common cabbages (Brassica oleracea), mugworts (Artemisia vulgaris), cowpeas (Vigna unguiculata), arctic blackberries (Rubus arcticus), and green bell peppers (Capsicum annuum). This could make pseudobaptigenin a potential biomarker for the consumption of these foods. Pseudobaptigenin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Pseudobaptigenin.

Structure

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

HMDB0036616
     RDKit          3D
Pseudobaptigenin
 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6527    1.0898   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.3897   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2047    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.0536   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1916   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -0.0381   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.2441   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.3817    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.2308    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    0.6591    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.2546    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.4443   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.9449    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.0889    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.5460    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.6978    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.1019    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -0.2563    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.6577   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.8019   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.2122   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.4128   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.1458   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.3466    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.8662    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.8296    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.4534    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.2872    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.8151    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    1.1016   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.3874   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
  9  4  1  0
 21 15  1  0
 12  7  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  0
 18 29  1  0
 19 30  1  0
 20 31  1  0
M  END


  Mrv0541 05061309142D          

 21 24  0  0  0  0            999 V2000
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036616

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2

> <INCHI_KEY>
KNJNBKINYHZUGC-UHFFFAOYSA-N

> <FORMULA>
C16H10O5

> <MOLECULAR_WEIGHT>
282.2476

> <EXACT_MASS>
282.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.211021362092254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6572365006666665

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.477841364872621

> <JCHEM_PKA_STRONGEST_BASIC>
-4.647313457230468

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
73.48800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudobaptigenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036616
     RDKit          3D
Pseudobaptigenin
 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6527    1.0898   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.3897   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2047    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.0536   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1916   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -0.0381   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.2441   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.3817    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.2308    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    0.6591    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.2546    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.4443   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.9449    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.0889    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.5460    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.6978    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.1019    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -0.2563    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.6577   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.8019   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.2122   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.4128   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.1458   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.3466    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.8662    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.8296    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.4534    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.2872    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.8151    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    1.1016   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.3874   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
  9  4  1  0
 21 15  1  0
 12  7  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  0
 18 29  1  0
 19 30  1  0
 20 31  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       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259 -12.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592  -9.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.592 -11.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925  -9.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259  -9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.926 -12.083   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.258  -9.773   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.126  -4.677   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.126  -7.169   0.000  0.00  0.00           O+0
CONECT    1    4    9                                                       
CONECT    2    3   10                                                       
CONECT    3    2   11                                                       
CONECT    4    1   13                                                       
CONECT    5    9   15                                                       
CONECT    6   10   14                                                       
CONECT    7   12   19                                                       
CONECT    8   20   21                                                       
CONECT    9    1    5   12                                                  
CONECT   10    2    6   17                                                  
CONECT   11    3   14   16                                                  
CONECT   12    7    9   16                                                  
CONECT   13    4   15   20                                                  
CONECT   14    6   11   19                                                  
CONECT   15    5   13   21                                                  
CONECT   16   11   12   18                                                  
CONECT   17   10                                                            
CONECT   18   16                                                            
CONECT   19    7   14                                                       
CONECT   20    8   13                                                       
CONECT   21    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0036616
HETATM    1  O1  UNL     1      -0.653   1.090  -1.693  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.966   0.390  -0.700  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.039  -0.205   0.129  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.367  -0.054  -0.101  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.866  -0.192  -1.374  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.224  -0.038  -1.550  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.084   0.244  -0.510  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.579   0.382   0.766  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.211   0.231   0.966  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.654   0.659   1.597  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.866   0.255   0.944  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.476   0.444  -0.422  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.536  -0.945   1.180  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.826  -1.089   1.398  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.742  -0.546   0.642  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.092  -0.698   0.872  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.025  -0.102   0.041  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.386  -0.256   0.275  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.619   0.658  -1.037  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.265   0.802  -1.256  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.309   0.212  -0.434  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.246  -0.413  -2.235  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.632  -0.146  -2.559  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.856   0.347   1.981  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.721   0.866   1.228  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.980  -0.830   1.166  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.120  -1.453   1.891  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.441  -1.287   1.709  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.706  -0.815   1.068  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.363   1.102  -1.655  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.915   1.387  -2.087  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   13   13
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   12
CONECT    8    9    9   10
CONECT    9   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   28
CONECT   17   18   19   19
CONECT   18   29
CONECT   19   20   30
CONECT   20   21   21   31
END

HMDB0036616
     RDKit          3D
Pseudobaptigenin
 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6527    1.0898   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.3897   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2047    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.0536   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1916   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -0.0381   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.2441   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.3817    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.2308    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    0.6591    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.2546    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.4443   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.9449    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.0889    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.5460    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.6978    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -0.1019    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -0.2563    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.6577   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.8019   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.2122   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.4128   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.1458   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.3466    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.8662    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.8296    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.4534    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.2872    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.8151    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    1.1016   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.3874   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
  9  4  1  0
 21 15  1  0
 12  7  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 16 28  1  0
 18 29  1  0
 19 30  1  0
 20 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one	ChEBI
7-Hydroxy-3',4'-(methylenedioxy)isoflavone	ChEBI
Pseudobaptisin aglycone	ChEBI
Psi-baptigenin	ChEBI
.psi.-baptigenin	HMDB
3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one	HMDB
7-Hydroxy-3', 4'-methylenedioxyisoflavone	HMDB
7-Hydroxy-3',4'-(methylenedioxy)-isoflavone	HMDB
Y-baptigenin	HMDB

Chemical Formula

C₁₆H₁₀O₅

Average Molecular Weight

282.2476

Monoisotopic Molecular Weight

282.05282343

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

Traditional Name

pseudobaptigenin

CAS Registry Number

90-29-9

SMILES

OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2

InChI Key

KNJNBKINYHZUGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:8602 )
7-hydroxyisoflavones (CHEBI:8602 )
isoflavones (C10522 )
Isoflavonoids (C10522 )
Isoflavonoids (LMPK12050053 )
a small molecule (CPD-3628 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036616)
Cell membrane (HMDB: HMDB0036616)

Excreta

Biofluid or Excreta

Urine (PMID: 15506819)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036616)

Source

Exogenous

Exogenous (HMDB: HMDB0036616)

Food

Food (HMDB: HMDB0036616)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0036616)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036616)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	296 - 298 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.49 m³·mol⁻¹	ChemAxon
Polarizability	28.21 Å³	ChemAxon
Number of Rings	4	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]+	165.026	31661259
DarkChem	[M-H]-	163.974	31661259
DeepCCS	[M+H]+	166.282	30932474
DeepCCS	[M-H]-	163.924	30932474
DeepCCS	[M-2H]-	197.567	30932474
DeepCCS	[M+Na]+	172.794	30932474
AllCCS	[M+H]+	163.8	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	167.4	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	164.8	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.18 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3497 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1950.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	347.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	484.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	599.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1054.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	404.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1415.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	419.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	260.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	97.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pseudobaptigenin	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1	3813.5	Standard polar	33892256
Pseudobaptigenin	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1	2697.7	Standard non polar	33892256
Pseudobaptigenin	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1	3017.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pseudobaptigenin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C4OCOC4=C3)=COC2=C1	2990.1	Semi standard non polar	33892256
Pseudobaptigenin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C4OCOC4=C3)=COC2=C1	3240.1	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 - Pseudobaptigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-1590000000-42a3628b5a46d9c3b599	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudobaptigenin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4529000000-3c03837b4d0783c13970	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudobaptigenin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF , Negative-QTOF	splash10-001i-0090000000-0fc99cafec6819d2ed99	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF 25V, Negative-QTOF	splash10-0ue9-0090000000-047f42a0080b13e6e808	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF 35V, Negative-QTOF	splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF , Negative-QTOF	splash10-001i-0090000000-0fc99cafec6819d2ed99	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF 25V, Negative-QTOF	splash10-0ue9-0090000000-047f42a0080b13e6e808	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin ESI-TOF 35V, Negative-QTOF	splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin LC-ESI-TOF , negative-QTOF	splash10-0ue9-0090000000-047f42a0080b13e6e808	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin LC-ESI-TOF , negative-QTOF	splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin 35V, Positive-QTOF	splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pseudobaptigenin 25V, Positive-QTOF	splash10-0ue9-0090000000-047f42a0080b13e6e808	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 10V, Positive-QTOF	splash10-001i-0090000000-1f1ea0dd05dbee28d4e4	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 20V, Positive-QTOF	splash10-001i-0090000000-97092385a9757235e8bd	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 40V, Positive-QTOF	splash10-000i-2940000000-b27839d1bd3c597280c5	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 10V, Negative-QTOF	splash10-001i-0090000000-cff39ff10183d20a6a63	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 20V, Negative-QTOF	splash10-001i-0090000000-6df1d387993a2f57859a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 40V, Negative-QTOF	splash10-001a-3960000000-202faa874c0605f99913	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 10V, Negative-QTOF	splash10-001i-0090000000-60166d79143e3c19fb0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 20V, Negative-QTOF	splash10-001i-0090000000-6d945b8076de57405e10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 40V, Negative-QTOF	splash10-0gwr-0190000000-e24e72826420b1263f19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 10V, Positive-QTOF	splash10-001i-0090000000-03c912f44b4d54fe7f1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 20V, Positive-QTOF	splash10-001i-0090000000-03c912f44b4d54fe7f1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudobaptigenin 40V, Positive-QTOF	splash10-0a6r-0090000000-677df410d4f3e43951ea	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 882	15506819	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 882	20067656	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pseudobaptigenin

METLIN ID

Not Available

PubChem Compound

5281805

PDB ID

Not Available

ChEBI ID

8602

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Pseudobaptigenin (HMDB0036616)

MOL for HMDB0036616 (Pseudobaptigenin)

3D MOL for HMDB0036616 (Pseudobaptigenin)

3D SDF for HMDB0036616 (Pseudobaptigenin)

3D-SDF for HMDB0036616 (Pseudobaptigenin)

PDB for HMDB0036616 (Pseudobaptigenin)

3D PDB for HMDB0036616 (Pseudobaptigenin)

SMILES for HMDB0036616 (Pseudobaptigenin)

INCHI for HMDB0036616 (Pseudobaptigenin)

Structure for HMDB0036616 (Pseudobaptigenin)

3D Structure for HMDB0036616 (Pseudobaptigenin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra