MiMeDB: Showing metabocard for Delphinidin 3-O-glucoside (MMDBc0033618)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:08 UTC

Update Date

2024-04-30 20:13:49 UTC

Metabolite ID

MMDBc0033618

Metabolite Identification

Common Name

Delphinidin 3-O-glucoside

Description

Delphinidin 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; this adsorption can have an influence on wine color. Anthocyanins can react with yeast metabolites to form pyranoanthocyanins, which are more stable pigments formed during wine ageing and are of great importance for the color of aged wines. [PMID: 12822951 ] [PMID: 17303275 ]

Structure

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


  Mrv1652309042000392D          

 33 36  0  0  1  0            999 V2000
    8.0959   -5.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -4.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251   -5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -5.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -4.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -4.0889    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.6626   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3618   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6533   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538   -2.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747   -6.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9633   -6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   -7.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6787   -8.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3934   -7.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3939   -6.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1060   -6.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1081   -8.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6788   -9.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2501   -8.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -7.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8050   -4.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -4.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 32  1  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  2  0  0  0  0
 12 15  1  0  0  0  0
  3  2  2  0  0  0  0
 13 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  1 30  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  6  0  0  0
  3  4  1  0  0  0  0
 22 25  1  1  0  0  0
 10 11  1  0  0  0  0
 21 26  1  6  0  0  0
 30  4  2  0  0  0  0
 20 27  1  1  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 11 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1   8   1
M  END

HMDB0037997
     RDKit          3D
Delphinidin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.4089    1.1115   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.9048   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.6297   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2592    0.4396   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1831    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4974   -0.1887    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.5626   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.8891   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.3296   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -3.6113   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -4.3679   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -4.0580   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -3.2349   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -3.7419   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.9655   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -1.5029   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.3148    0.2158 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8361    0.1889    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    1.5500    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    2.0018    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    3.2789    2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    3.6767    2.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    4.1787    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    5.4770    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.7740    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    4.5976    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    2.4657    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9287    0.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4058   -0.3030    1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6274   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4680   -1.7815   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.6149   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1249   -0.3258    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.8582   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.1008   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.8341   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    1.4981   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.1216    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.4529   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -5.2929   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -5.0641   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -3.1960   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -1.3177   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.3305    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    4.5814    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.8578    2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    5.5526    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.1827   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.6120    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.4902    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -2.5769    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.9039   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0176   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.1034    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 27 19  1  0
 16  9  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  5 38  1  1
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  1
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000392D          

 33 36  0  0  1  0            999 V2000
    8.0959   -5.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -4.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251   -5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -5.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -4.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -4.0889    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.6626   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3618   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6533   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538   -2.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747   -6.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9633   -6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   -7.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6787   -8.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3934   -7.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3939   -6.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1060   -6.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1081   -8.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6788   -9.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2501   -8.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -7.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8050   -4.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -4.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 32  1  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  2  0  0  0  0
 12 15  1  0  0  0  0
  3  2  2  0  0  0  0
 13 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  1 30  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  6  0  0  0
  3  4  1  0  0  0  0
 22 25  1  1  0  0  0
 10 11  1  0  0  0  0
 21 26  1  6  0  0  0
 30  4  2  0  0  0  0
 20 27  1  1  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 11 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
MMDBc0033618

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
XENHPQQLDPAYIJ-PEVLUNPASA-O

> <FORMULA>
C21H21O12

> <MOLECULAR_WEIGHT>
465.3842

> <EXACT_MASS>
465.103301136

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79860266792074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.10259999999999869

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.29353247768773

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

> <JCHEM_POLAR_SURFACE_AREA>
213.67

> <JCHEM_REFRACTIVITY>
118.23839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037997
     RDKit          3D
Delphinidin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.4089    1.1115   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.9048   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.6297   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2592    0.4396   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1831    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4974   -0.1887    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.5626   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.8891   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.3296   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -3.6113   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -4.3679   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -4.0580   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -3.2349   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -3.7419   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.9655   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -1.5029   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.3148    0.2158 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8361    0.1889    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    1.5500    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    2.0018    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    3.2789    2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    3.6767    2.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    4.1787    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    5.4770    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.7740    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    4.5976    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    2.4657    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9287    0.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4058   -0.3030    1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6274   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4680   -1.7815   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.6149   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1249   -0.3258    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.8582   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.1008   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.8341   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    1.4981   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.1216    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.4529   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -5.2929   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -5.0641   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -3.1960   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -1.3177   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.3305    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    4.5814    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.8578    2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    5.5526    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.1827   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.6120    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.4902    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -2.5769    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.9039   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0176   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.1034    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 27 19  1  0
 16  9  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  5 38  1  1
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  1
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  17   1
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      15.112  -9.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.443  -7.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.779  -8.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.780  -9.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.115 -10.716   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.450  -9.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.441  -8.393   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.105  -7.633   0.000  0.00  0.00           O+1
HETATM    9  C   UNK     0      21.770  -7.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.104  -8.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.431  -7.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.423  -6.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.075  -5.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.753  -6.084   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.751  -5.285   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.060  -3.763   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.787 -10.707   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.793 -12.247   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.465 -13.013   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.467 -14.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.800 -15.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.134 -14.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.135 -13.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.465 -12.223   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.468 -15.315   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.800 -16.859   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.134 -15.317   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.800 -14.547   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.769  -8.369   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.447 -10.728   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.447 -12.268   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.115  -8.412   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.781  -7.642   0.000  0.00  0.00           O+0
CONECT    1   32   30                                                       
CONECT    2    3   32                                                       
CONECT    3    2    8    4                                                  
CONECT    4    3   30    5                                                  
CONECT    5    6    4                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9   14    7   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   13   15   11                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
CONECT   29   11                                                            
CONECT   30    1    4   31                                                  
CONECT   31   30                                                            
CONECT   32    1    2   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0037997
HETATM    1  O1  UNL     1       5.409   1.111  -2.630  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.037   0.905  -2.518  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.624   0.630  -1.089  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.259   0.440  -1.087  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.740   0.183   0.189  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.497  -0.189   0.093  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.752  -0.563  -0.003  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.006  -1.889  -0.514  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.276  -2.330  -0.621  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.503  -3.611  -1.115  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.397  -4.368  -1.473  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.777  -4.058  -1.223  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.816  -3.235  -0.842  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.105  -3.742  -0.973  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.608  -1.965  -0.353  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.313  -1.503  -0.240  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.077  -0.315   0.216  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -1.836   0.189   0.347  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.748   1.550   0.880  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.833   2.002   1.671  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.890   3.279   2.163  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.974   3.677   2.934  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.880   4.179   1.900  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.870   5.477   2.362  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.818   3.774   1.137  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.231   4.598   0.824  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.774   2.466   0.640  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.553  -0.929   0.890  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.406  -0.303   1.785  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.304  -1.627  -0.217  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.468  -1.782  -1.312  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.376  -0.615  -0.654  1.00  0.00           C  
HETATM   33  O12 UNL     1       5.125  -0.326   0.482  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.877   0.858  -1.793  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.742   0.101  -3.220  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.555   1.834  -2.911  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.930   1.498  -0.481  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.854   1.122   0.821  1.00  0.00           H  
HETATM   39  H6  UNL     1      -0.128  -2.453  -0.783  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.560  -5.293  -1.830  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.947  -5.064  -1.611  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.898  -3.196  -0.715  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.425  -1.318  -0.053  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.648   1.331   1.903  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.102   4.581   3.333  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.608   5.858   2.927  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.259   5.553   1.152  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.034   2.183  -0.004  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.848  -1.612   1.410  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.214  -0.490   2.726  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.768  -2.577   0.105  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.952  -1.904  -2.166  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.041  -1.018  -1.414  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.463  -1.103   0.955  1.00  0.00           H  
CONECT    1    2   34
CONECT    2    3   35   36
CONECT    3    4   32   37
CONECT    4    5
CONECT    5    6   28   38
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   39
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   27   27
CONECT   26   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   32   51
CONECT   31   52
CONECT   32   33   53
CONECT   33   54
END

HMDB0037997
     RDKit          3D
Delphinidin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.4089    1.1115   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.9048   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.6297   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2592    0.4396   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1831    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4974   -0.1887    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.5626   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.8891   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.3296   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -3.6113   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -4.3679   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -4.0580   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -3.2349   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -3.7419   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.9655   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -1.5029   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.3148    0.2158 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8361    0.1889    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    1.5500    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    2.0018    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    3.2789    2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    3.6767    2.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    4.1787    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    5.4770    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.7740    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    4.5976    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    2.4657    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9287    0.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4058   -0.3030    1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6274   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4680   -1.7815   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.6149   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1249   -0.3258    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.8582   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.1008   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.8341   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    1.4981   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.1216    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.4529   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -5.2929   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -5.0641   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -3.1960   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -1.3177   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.3305    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    4.5814    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.8578    2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    5.5526    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.1827   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.6120    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.4902    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -2.5769    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.9039   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.0176   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.1034    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 18  7  1  0
 27 19  1  0
 16  9  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  5 38  1  1
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  1
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  17   1
M  END

Synonyms

Value	Source
Delfinidin 3-O-beta-D-glucoside	ChEBI
Delphinidin 3-O-glucoside	ChEBI
Mirtillin	Kegg
Delphinidin 3-O-beta-D-glucoside	Kegg
Delfinidin 3-O-b-D-glucoside	Generator
Delfinidin 3-O-β-D-glucoside	Generator
Delphinidin 3-O-b-D-glucoside	Generator
Delphinidin 3-O-β-D-glucoside	Generator
Delphinidin 3-monoglucoside	HMDB
Delphinidin 3-O-beta-D-glucopyranoside	HMDB, MeSH
Delphinidol 3-glucoside	HMDB
Myrtillin	HMDB, MeSH
Myrtillin a	HMDB
Delphinidin 3-O-glucopyranoside	MeSH, HMDB
Delphinidin 3-O-beta-glucoside	MeSH, HMDB
Delphinidin-3-glucoside	MeSH, HMDB

Molecular Formula

C₂₁H₂₁O₁₂

Average Mass

465.3842

Monoisotopic Mass

465.103301136

IUPAC Name

5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

6906-38-3

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

InChI Key

XENHPQQLDPAYIJ-PEVLUNPASA-O

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

Oligosaccharide
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
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	0.85 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	213.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.24 m³·mol⁻¹	ChemAxon
Polarizability	43.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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	splash10-0feb-9602600000-45aed3fc2911f95c79eb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-014i-5510009000-d60ac3b75f44a32e605b	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_54) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_71) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_81) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_87) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_88) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_76) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_82) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_83) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_87) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_88) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_91) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_58) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_59) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_62) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_63) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Delphinidin 3-glucoside,3TMS,#54" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0w29-0139400000-820d95dd9b931186bf3c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0009100000-900e146ee03a33c5e31c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0091300000-9658b19c1d3c3ad88775	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0100900000-78712e7fc63bf2f6c41c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-1300900000-174d36b448e52a2ab4a1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-7902100000-1c91ff38e96e02e42e96	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2300900000-0ea3c4becf795cde3fa2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-6800900000-cf4c9c44468a09663848	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9300000000-05d37d94d7cc9ad734d7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aos-0006900000-ff93644803a0dd8e09fa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0039400000-bcb4b7e5729a0597c0af	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-5398200000-c60c5f9ebfd4dff713d0	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

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
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Flower	Pisum sativum	FooDB	31437929
Plant	Flower	Linum usitatissimum	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Rubus idaeus	FooDB	31437929
Plant	Calyx	Hibiscus sabdariffa	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Fruit	Vaccinium macrocarpon	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Juice	Punica granatum	FooDB	31437929
Plant	Fruit	Sambucus nigra	FooDB	31437929
Plant	Fruit	Vaccinium angustifolium	FooDB	31437929
Plant	Juice	Punica granatum	FooDB	31437929
Plant	Fruit	Vaccinium angustifolium	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Seed	Glycine max	FooDB	31437929
Plant	Fruit	Vaccinium angustifolium	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Fruit	Vitis aestivalis	FooDB	31437929
Plant	Fruit	Solanum melongena	FooDB	31437929
Plant	Seed	Phaseolus vulgaris	FooDB	31437929
Plant		Punica granatum	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Leaves	Vaccinium myrtillus	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Fruit	Vaccinium virgatum	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant	Fruit	Vaccinium myrtilloides	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Photinia melanocarpa	FooDB	31437929
Plant	Seed	Vigna radiata	FooDB	31437929
Plant	Fruit	Ribes uva-crispa	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Fruit	Vaccinium vitis-idaea	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant		Phaseolus coccineus	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0037997

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Delphinidin-3-O-glucoside

METLIN ID

Not Available

PubChem Compound

13915667

PDB ID

Not Available

ChEBI ID

31463

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 ]
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 Delphinidin 3-O-glucoside (MMDBc0033618)

MOL for #<Metabolite:0x00007fecdc26bf58>

3D MOL for #<Metabolite:0x00007fecdc26bf58>

3D SDF for #<Metabolite:0x00007fecdc26bf58>

3D-SDF for #<Metabolite:0x00007fecdc26bf58>

PDB for #<Metabolite:0x00007fecdc26bf58>

3D PDB for #<Metabolite:0x00007fecdc26bf58>

SMILES for #<Metabolite:0x00007fecdc26bf58>

INCHI for #<Metabolite:0x00007fecdc26bf58>

Structure for #<Metabolite:0x00007fecdc26bf58>

3D Structure for #<Metabolite:0x00007fecdc26bf58>