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Showing metabocard for Apigenidin (HMDB0303074)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:06:41 UTC
Update Date2021-09-23 23:06:43 UTC
HMDB IDHMDB0303074
Secondary Accession NumbersNone
Metabolite Identification
Common NameApigenidin
DescriptionApigenidin is a member of the class of compounds known as 7-hydroxyflavonoids. 7-hydroxyflavonoids are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Apigenidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigenidin can be found in corn, which makes apigenidin a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303074 (Apigenidin)


  Mrv0541 02241220382D          

 19 21  0  0  0  0            999 V2000
   -3.5652    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   7   1
M  END
Download

3D MOL for HMDB0303074 (Apigenidin)

HMDB0303074
     RDKit          3D
Apigenidin
 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0714    0.1413   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0261   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    1.1173   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.9436   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.2834    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.4609    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -1.6264    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.7220    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.5710    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.5445    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -1.6845    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.6553    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    1.8436   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.0101   -0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.7840   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.5926    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.6213    0.0007 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.7518   -1.3496    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.2176    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    0.3364    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    2.0902   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.7779   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.5213    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.6611    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -2.6003    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.6676    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    3.3186   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    2.7242   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -2.3496    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -2.0583    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 17  6  1  0
 16  9  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
 19 30  1  0
M  CHG  1  17   1
M  END
Download

3D SDF for HMDB0303074 (Apigenidin)


  Mrv0541 02241220382D          

 19 21  0  0  0  0            999 V2000
   -3.5652    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0303074

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1

> <INCHI_KEY>
ZKMZBAABQFUXFE-UHFFFAOYSA-O

> <FORMULA>
C15H11O4

> <MOLECULAR_WEIGHT>
255.2454

> <EXACT_MASS>
255.06573384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.335575754359105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.619099999999999

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.730601023367681

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589239321498044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.566362165464622

> <JCHEM_POLAR_SURFACE_AREA>
73.83000000000001

> <JCHEM_REFRACTIVITY>
80.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigeninidin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303074 (Apigenidin)

HMDB0303074
     RDKit          3D
Apigenidin
 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0714    0.1413   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0261   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    1.1173   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.9436   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.2834    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.4609    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -1.6264    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.7220    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.5710    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.5445    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -1.6845    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.6553    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    1.8436   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.0101   -0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.7840   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.5926    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.6213    0.0007 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.7518   -1.3496    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.2176    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    0.3364    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    2.0902   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.7779   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.5213    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.6611    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -2.6003    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.6676    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    3.3186   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    2.7242   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -2.3496    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -2.0583    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 17  6  1  0
 16  9  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
 19 30  1  0
M  CHG  1  17   1
M  END
Download

PDB for HMDB0303074 (Apigenidin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.655   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.989   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.989  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.655  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.321  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.321   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.988   0.770   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -3.988  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.654  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.654   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.320   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.320   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.013   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.347   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.347   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.322   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.655  -3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.681   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0303074 (Apigenidin)

COMPND    HMDB0303074
HETATM    1  O1  UNL     1       6.071   0.141  -0.120  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.673   0.026  -0.054  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.850   1.117  -0.223  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.487   0.944  -0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.906  -0.283   0.092  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.469  -0.461   0.170  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.189  -1.626   0.401  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.570  -1.722   0.464  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.287  -0.571   0.280  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.668  -0.545   0.320  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.401  -1.684   0.549  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.333   0.655   0.126  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.653   1.844  -0.109  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.376   3.010  -0.296  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.281   1.784  -0.143  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.592   0.593   0.048  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.291   0.621   0.001  1.00  0.00           O1+
HETATM   18  C14 UNL     1       2.752  -1.350   0.256  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.132  -1.218   0.187  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.624   0.336   0.700  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.261   2.090  -0.412  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.800   1.778  -0.275  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.387  -2.521   0.544  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.065  -2.661   0.649  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.065  -2.600   0.703  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.402   0.668   0.159  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.688   3.319  -1.206  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.756   2.724  -0.330  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.397  -2.350   0.447  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.809  -2.058   0.316  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3    3   19
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   18
CONECT    6    7    7   17
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   16
CONECT   10   11   12   12
CONECT   11   25
CONECT   12   13   26
CONECT   13   14   15   15
CONECT   14   27
CONECT   15   16   28
CONECT   16   17   17
CONECT   18   19   19   29
CONECT   19   30
END
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SMILES for HMDB0303074 (Apigenidin)

OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1)C(O)=CC(O)=C2
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INCHI for HMDB0303074 (Apigenidin)

InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,7-Dihydroxy-2-(4-hydroxyphenyl)chromenium chlorideMeSH
Chemical FormulaC15H11O4
Average Molecular Weight255.2454
Monoisotopic Molecular Weight255.06573384
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Nameapigeninidin
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1)C(O)=CC(O)=C2
InChI Identifier
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1
InChI KeyZKMZBAABQFUXFE-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.54ALOGPS
logP3.62ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.59ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.15 m³·mol⁻¹ChemAxon
Polarizability26.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+157.15632859911
AllCCS[M+H-H2O]+153.09932859911
AllCCS[M+Na]+162.01832859911
AllCCS[M+NH4]+160.93132859911
AllCCS[M-H]-158.26532859911
AllCCS[M+Na-2H]-157.42432859911
AllCCS[M+HCOO]-156.62532859911
DeepCCS[M+H]+161.13730932474
DeepCCS[M-H]-158.77930932474
DeepCCS[M-2H]-191.87230932474
DeepCCS[M+Na]+167.2330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 10V, Positive-QTOFsplash10-0a4i-0090000000-a2a29ade53abe1fa8e2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 20V, Positive-QTOFsplash10-0a4i-0090000000-a77e6fa009b84f87a6d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 40V, Positive-QTOFsplash10-0f7c-0980000000-955bb0b90581addc13bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 10V, Negative-QTOFsplash10-0udi-0090000000-ae5b0dac964f9e82dd562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 20V, Negative-QTOFsplash10-0udi-0090000000-13feb178f39c32d7a53a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenidin 40V, Negative-QTOFsplash10-0ug3-2490000000-890b87efaf38b643399d2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007650
KNApSAcK IDC00006610
Chemspider ID390277
KEGG Compound IDC08574
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441647
PDB IDNot Available
ChEBI ID2772
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1701741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available