MiMeDB: Showing metabocard for Norizalpinin (MMDBc0053600)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:29:16 UTC

Update Date

2024-04-30 20:49:43 UTC

Metabolite ID

MMDBc0053600

Metabolite Identification

Common Name

Norizalpinin

Description

Norizalpinin is found in apple. Norizalpinin is a constituent of Galanga root (Alpinia officinarum)

Structure

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

HMDB0029521
     RDKit          3D
Norizalpinin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3737   -3.0100   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.8444   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.5081   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.5178   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.2472   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.2461   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2470   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.2809   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    1.3173    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.8461    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.3194    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.6116    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3513    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.3144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.0708    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.0887    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.1714    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.1987   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -2.4229   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9209   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6382   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -1.0130   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.1497   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    1.7269    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    2.6691    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.7375    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    2.3052    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    2.6773    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -0.4232    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -3.2502   -0.6366 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  6  1  0
 20 13  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
M  END


  Mrv1652309042000362D          

 20 22  0  0  0  0            999 V2000
    4.2868    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145   -1.2375    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
    2.8579    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
    0.0000   -1.6500    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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053600

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H

> <INCHI_KEY>
VCCRNZQBSJXYJD-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.540984943508562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7634301073333334

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.955603317080702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.383248543296597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.877672895331391

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galangin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029521
     RDKit          3D
Norizalpinin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3737   -3.0100   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.8444   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.5081   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.5178   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.2472   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.2461   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2470   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.2809   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    1.3173    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.8461    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.3194    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.6116    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3513    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.3144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.0708    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.0887    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.1714    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.1987   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -2.4229   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9209   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6382   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -1.0130   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.1497   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    1.7269    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    2.6691    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.7375    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    2.3052    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    2.6773    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -0.4232    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -3.2502   -0.6366 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  6  1  0
 20 13  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    9   11                                                       
CONECT    8    4    5   15                                                  
CONECT    9    6    7   16                                                  
CONECT   10    6   12   17                                                  
CONECT   11    7   12   20                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15    8   14   20                                                  
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0029521
HETATM    1  O1  UNL     1      -1.374  -3.010  -0.757  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.052  -1.844  -0.459  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.345  -1.508  -0.491  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.161  -2.518  -0.834  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.751  -0.247  -0.178  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.125   0.246  -0.165  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.188  -0.247  -0.845  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.468   0.281  -0.661  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.663   1.317   0.219  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.608   1.846   0.926  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.375   1.319   0.734  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.218   0.612   0.153  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.483   0.351   0.196  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.404   1.314   0.551  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.749   1.071   0.606  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.649   2.089   0.974  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.230  -0.171   0.300  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.323  -1.199  -0.072  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.818  -2.423  -0.371  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.983  -0.921  -0.116  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.084  -2.638  -0.901  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.069  -1.013  -1.575  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.299  -0.150  -1.231  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.667   1.727   0.359  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.752   2.669   1.626  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.545   1.738   1.293  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.058   2.305   0.798  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.033   2.677   0.232  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.275  -0.423   0.325  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.453  -3.250  -0.637  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    5    5
CONECT    4   21
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   26
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   27
CONECT   15   16   17   17
CONECT   16   28
CONECT   17   18   29
CONECT   18   19   20   20
CONECT   19   30
END

HMDB0029521
     RDKit          3D
Norizalpinin
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3737   -3.0100   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.8444   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.5081   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.5178   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.2472   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.2461   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2470   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.2809   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    1.3173    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.8461    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.3194    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.6116    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3513    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.3144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.0708    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.0887    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.1714    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.1987   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -2.4229   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9209   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6382   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -1.0130   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.1497   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    1.7269    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    2.6691    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.7375    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    2.3052    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    2.6773    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -0.4232    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -3.2502   -0.6366 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  6  1  0
 20 13  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
M  END

Synonyms

Value	Source
3,5,7-Trihydroxy-2-phenyl-4H-benzopyran-4-one	ChEBI
3,5,7-Trihydroxyflavone	ChEBI
3,5,7-TriOH-flavone	ChEBI
Teptochrysin	ChEBI
3,5,7-Trihydroxy-2-phenyl-4-benzopyrone	HMDB
3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one	HMDB
3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9ci	HMDB
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one	HMDB
3,5,7-Trihydroxy-flavone	HMDB
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- (9ci)	HMDB
5,7-Dihydroxyflavonol	HMDB
Galangin	HMDB
Norizalpinin	ChEBI

Molecular Formula

C₁₅H₁₀O₅

Average Mass

270.2369

Monoisotopic Mass

270.05282343

IUPAC Name

3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one

Traditional Name

galangin

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H

InChI Key

VCCRNZQBSJXYJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:5262 )
7-hydroxyflavonol (CHEBI:5262 )
Flavones and Flavonols (C10044 )
Flavones and Flavonols (LMPK12111653 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.9 m³·mol⁻¹	ChemAxon
Polarizability	26.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0950000000-f80dc86cabb2b5ee7f80	2017-07-27	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3433900000-6efc1a666076cec9c866	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-014i-0980000000-5ead402f53f21ad1bc69	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-014i-0980000000-5ead402f53f21ad1bc69	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014i-0980000000-5ead402f53f21ad1bc69	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-014i-0090000000-ccad6be83481aed77fa3	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0090000000-a7d187f28c6a27ca6b7c	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-014i-0980000000-5ead402f53f21ad1bc69	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-014i-0090000000-573c015550a1005e3b91	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014i-0090000000-041e54bbbd21adb90d8e	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-014i-0970000000-f56d16bf9ffd129227e2	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-0uk9-0940000000-fcc781cee9aa39b4d2c3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00ov-0941000000-088245d4060300c28913	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-01b9-0090000000-3dca6de83080ab540738	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-01b9-0090000000-c7a6c4b522f7d1ab344a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-00mk-0690000000-9d8f0b599742e5233f85	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0090000000-a7d187f28c6a27ca6b7c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0980000000-5ead402f53f21ad1bc69	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0090000000-573c015550a1005e3b91	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-a5f26af5c8b5cd0dba26	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-760166b17d3214284672	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-6950000000-b847b228161afff1e72a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-54bac69149adc7b5ba6e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-d5a27d2008cc13814301	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3930000000-91f995a09835f8ce6953	2016-08-03	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0029521

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Galangin

METLIN ID

Not Available

PubChem Compound

5281616

PDB ID

Not Available

ChEBI ID

5262

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Norizalpinin (MMDBc0053600)

MOL for #<Metabolite:0x00007feccfe78ad8>

3D MOL for #<Metabolite:0x00007feccfe78ad8>

3D SDF for #<Metabolite:0x00007feccfe78ad8>

3D-SDF for #<Metabolite:0x00007feccfe78ad8>

PDB for #<Metabolite:0x00007feccfe78ad8>

3D PDB for #<Metabolite:0x00007feccfe78ad8>

SMILES for #<Metabolite:0x00007feccfe78ad8>

INCHI for #<Metabolite:0x00007feccfe78ad8>

Structure for #<Metabolite:0x00007feccfe78ad8>

3D Structure for #<Metabolite:0x00007feccfe78ad8>