MiMeDB: Showing metabocard for Petunidin 3-O-glucoside (MMDBc0033701)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:34 UTC

Update Date

2022-08-31 22:37:51 UTC

Metabolite ID

MMDBc0033701

Metabolite Identification

Common Name

Petunidin 3-O-glucoside

Description

Petunidin 3-O-glucoside is an anthocyanin, which is a class of polyphenol. Anthocyanins are plant pigments found in many red berries including grape and grape skin. The cell wall of S. cerevisiae is permeable to anthocyanins and as a consequence the anthocyanins can be retained by yeast during wine-making, which can have an influence on wine color. [PMID: 12822951 ]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223252D          

 35 37  0  0  1  0            999 V2000
   -1.9543   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -3.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.3224    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2398    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2398    2.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5253    2.8026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1891    2.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1891    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    3.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    3.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 12 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  CHG  2  20   1  35  -1
M  END


  Mrv0541 02241223252D          

 35 37  0  0  1  0            999 V2000
   -1.9543   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -3.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.3224    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2398    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2398    2.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5253    2.8026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1891    2.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1891    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    3.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    3.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 12 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  CHG  2  20   1  35  -1
M  END
> <DATABASE_ID>
MMDBc0033701

> <DATABASE_NAME>
MIME

> <SMILES>
[Cl-].COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1

> <INCHI_KEY>
HBKZHMZCXXQMOX-YATQZQGFSA-N

> <FORMULA>
C22H23ClO12

> <MOLECULAR_WEIGHT>
514.864

> <EXACT_MASS>
514.087803907

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.865922900448886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.1343000000000003

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542558684128934

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358831401566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
202.67

> <JCHEM_REFRACTIVITY>
122.72069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
petunidin 3-glucoside chloride

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.648  -7.088   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.314  -6.318   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.314  -4.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.981  -4.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.981  -2.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.314  -1.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.648  -2.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.648  -4.008   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.982  -4.778   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.982  -1.698   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.353  -1.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.353  -0.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.687   0.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.020  -0.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.354   0.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.688  -0.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.688  -1.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.354  -2.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.020  -1.698   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.687  -2.468   0.000  0.00  0.00           O+1
HETATM   21  O   UNK     0       7.021  -2.468   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.354   2.152   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.981   0.612   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.981   2.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.314   2.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.314   4.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.981   5.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.353   4.462   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.353   2.922   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.687   5.232   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.687   6.772   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.981   6.772   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.648   5.232   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.648   2.152   0.000  0.00  0.00           O+0
HETATM   35 Cl   UNK     0      11.201   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    5   12   20                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   11                                                       
CONECT   21   17                                                            
CONECT   22   15                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₂₃ClO₁₂

Average Mass

514.864

Monoisotopic Mass

514.087803907

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride

Traditional Name

petunidin 3-glucoside chloride

CAS Registry Number

6988-81-4

SMILES

[Cl-].COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1

InChI Key

HBKZHMZCXXQMOX-YATQZQGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organic zwitterion
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	0.55	ALOGPS
logP	0.13	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	202.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	45.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-e9756e9b1873f843284b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-e9756e9b1873f843284b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-e9756e9b1873f843284b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-5871d988d94c965401de	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-5871d988d94c965401de	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-5871d988d94c965401de	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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	Ascomycota	1	Human feces; Human saliva	Unknown

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Petunidin-3-O-glucoside

METLIN ID

Not Available

PubChem Compound

176449

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Petunidin 3-O-glucoside (MMDBc0033701)

MOL for #<Metabolite:0x00007fece775ac70>

3D MOL for #<Metabolite:0x00007fece775ac70>

3D SDF for #<Metabolite:0x00007fece775ac70>

3D-SDF for #<Metabolite:0x00007fece775ac70>

PDB for #<Metabolite:0x00007fece775ac70>

3D PDB for #<Metabolite:0x00007fece775ac70>

SMILES for #<Metabolite:0x00007fece775ac70>

INCHI for #<Metabolite:0x00007fece775ac70>

Structure for #<Metabolite:0x00007fece775ac70>

3D Structure for #<Metabolite:0x00007fece775ac70>