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Showing metabocard for Apigeninidin (HMDB0301880)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:18:08 UTC
Update Date2021-09-23 03:18:08 UTC
HMDB IDHMDB0301880
Secondary Accession NumbersNone
Metabolite Identification
Common NameApigeninidin
DescriptionApigeninidin 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. Apigeninidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigeninidin can be found in sorghum, which makes apigeninidin a potential biomarker for the consumption of this food product. Apigeninidin (Also, apigenidin, or Gesneridin) is a chemical compound belonging to the 3-deoxyanthocyanidins and that can be found in the Patagonian plant Ephedra frustillata and in the soybean. Apigeninidin is one of the principal pigments found in sorghum. Extremely high level of apigeninidin (49 mg/g) has been documented in sorghum leaf sheath. Like all anthocyanidins it exists in a variety of tautomers depending on pH and hydration, several of these bare the distinctive pyrylium core .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301880 (Apigeninidin)


  Mrv0541 02241220462D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3691    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 20  2  0  0  0  0
M  CHG  2   1  -1  10   1
M  END
Download

3D MOL for HMDB0301880 (Apigeninidin)

HMDB0301880
     RDKit          3D
Apigeninidin
 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.0995    0.0170    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.0874    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.3144   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.4134   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3073   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3669   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    1.5761   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.6644   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.4734   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.5185   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.6638   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -0.6863   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.9091   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -3.0928   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.9240   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.7436   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.7195   -0.1447 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.5587   -0.9280   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -1.0293    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -6.5555    0.0520    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    2.1963   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    2.4043   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.5201   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.6131   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    2.6016   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.6705   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -3.4002    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -2.8678   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.8326    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.9866    0.1326 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 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  CHG  2  17   1  20  -1
M  END
Download

3D SDF for HMDB0301880 (Apigeninidin)


  Mrv0541 02241220462D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3691    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 20  2  0  0  0  0
M  CHG  2   1  -1  10   1
M  END
> <DATABASE_ID>
HMDB0301880

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cl-].OC1=CC=C(C=C1)C1=CC=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4.ClH/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);1H

> <INCHI_KEY>
GYQDOAKHUGURPD-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO4

> <MOLECULAR_WEIGHT>
290.698

> <EXACT_MASS>
290.034586547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.328207192602832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.619099999999999

> <ALOGPS_LOGS>
-3.90

> <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>
80.15129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigeninidin chloride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301880 (Apigeninidin)

HMDB0301880
     RDKit          3D
Apigeninidin
 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.0995    0.0170    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.0874    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.3144   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.4134   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3073   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3669   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    1.5761   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.6644   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.4734   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.5185   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    1.6638   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -0.6863   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.9091   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -3.0928   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.9240   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.7436   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.7195   -0.1447 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.5587   -0.9280   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -1.0293    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -6.5555    0.0520    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    2.1963   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    2.4043   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.5201   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.6131   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    2.6016   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.6705   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -3.4002    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -2.8678   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.8326    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.9866    0.1326 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 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  CHG  2  17   1  20  -1
M  END
Download

PDB for HMDB0301880 (Apigeninidin)

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 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl-1
HETATM    2  O   UNK     0       3.960   2.999   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.294   2.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.627   2.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.961   2.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.627  -0.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.294   0.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.295  -0.081   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.628   0.689   0.000  0.00  0.00           O+1
HETATM   11  C   UNK     0      11.962  -0.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.296   0.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.629  -0.081   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.963   0.689   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.629  -1.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.296  -2.391   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.296  -3.931   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.962  -1.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.628  -2.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.295  -1.621   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0301880 (Apigeninidin)

COMPND    HMDB0301880
HETATM    1  O1  UNL     1      -6.100   0.017   0.064  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.704   0.087   0.003  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.094   1.314  -0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.722   1.413  -0.168  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.906   0.307  -0.126  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.453   0.367  -0.189  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.180   1.576  -0.296  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.579   1.664  -0.359  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.264   0.473  -0.306  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.636   0.519  -0.364  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.395   1.664  -0.473  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.330  -0.686  -0.311  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.691  -1.909  -0.202  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.430  -3.093  -0.151  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.314  -1.924  -0.145  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.582  -0.744  -0.195  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.289  -0.720  -0.145  1.00  0.00           O1+
HETATM   18  C14 UNL     1      -2.559  -0.928  -0.015  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.924  -1.029   0.047  1.00  0.00           C  
HETATM   20 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM   21  H1  UNL     1      -6.556   0.052   0.965  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.702   2.196  -0.141  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.297   2.404  -0.252  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.330   2.520  -0.340  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.082   2.613  -0.444  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.094   2.602  -0.524  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.422  -0.670  -0.356  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.698  -3.400   0.784  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.764  -2.868  -0.058  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.970  -1.833   0.022  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.434  -1.987   0.133  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   19
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   18
CONECT    6    7    7   17
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   16
CONECT   10   11   12   12
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   15   15
CONECT   14   28
CONECT   15   16   29
CONECT   16   17   17
CONECT   18   19   19   30
CONECT   19   31
END
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SMILES for HMDB0301880 (Apigeninidin)

[Cl-].OC1=CC=C(C=C1)C1=CC=C2C(O)=CC(O)=CC2=[O+]1
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INCHI for HMDB0301880 (Apigeninidin)

InChI=1S/C15H10O4.ClH/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);1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,7-Dihydroxy-2-(4-hydroxyphenyl)chromenium chlorideMeSH
Chemical FormulaC15H11ClO4
Average Molecular Weight290.698
Monoisotopic Molecular Weight290.034586547
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium chloride
Traditional Nameapigeninidin chloride
CAS Registry NumberNot Available
SMILES
[Cl-].OC1=CC=C(C=C1)C1=CC=C2C(O)=CC(O)=CC2=[O+]1
InChI Identifier
InChI=1S/C15H10O4.ClH/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);1H
InChI KeyGYQDOAKHUGURPD-UHFFFAOYSA-N
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
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic oxygen compound
  • Organooxygen compound
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.92ALOGPS
logP3.62ChemAxon
logS-3.9ALOGPS
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
Polarizability26.33 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]+191.32432859911
AllCCS[M+H-H2O]+188.03732859911
AllCCS[M+Na]+195.24532859911
AllCCS[M+NH4]+194.3732859911
AllCCS[M-H]-164.06532859911
AllCCS[M+Na-2H]-163.98532859911
AllCCS[M+HCOO]-164.02232859911
DeepCCS[M+H]+155.730932474
DeepCCS[M-H]-153.34230932474
DeepCCS[M-2H]-186.75230932474
DeepCCS[M+Na]+161.93330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 10V, Positive-QTOFsplash10-0006-0090000000-b97513ee6328d82d18a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 20V, Positive-QTOFsplash10-0006-0090000000-b97513ee6328d82d18a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 40V, Positive-QTOFsplash10-0006-0090000000-b97513ee6328d82d18a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 10V, Negative-QTOFsplash10-000i-0090000000-b6ae9b445bfc9f3390422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 20V, Negative-QTOFsplash10-000i-0090000000-b6ae9b445bfc9f3390422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigeninidin 40V, Negative-QTOFsplash10-000i-0090000000-b6ae9b445bfc9f3390422016-08-03Wishart 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 IDFDB001565
KNApSAcK IDC00006610
Chemspider ID140151
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159360
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available