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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:08 UTC
Update Date2022-08-31 22:37:07 UTC
Metabolite IDMMDBc0033618
Metabolite Identification
Common NameDelphinidin 3-O-glucoside
DescriptionDelphinidin 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1241198480>


  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
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 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  6  0  0  0
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 22 25  1  1  0  0  0
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 30  4  2  0  0  0  0
 20 27  1  1  0  0  0
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 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
Download

3D MOL for #<Metabolite:0x00007f1241198480>

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
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    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
Download

3D SDF for #<Metabolite:0x00007f1241198480>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1241198480>

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
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PDB for #<Metabolite:0x00007f1241198480>

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
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3D PDB for #<Metabolite:0x00007f1241198480>

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
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SMILES for #<Metabolite:0x00007f1241198480>

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
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INCHI for #<Metabolite:0x00007f1241198480>

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
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Synonyms
ValueSource
Delfinidin 3-O-beta-D-glucosideChEBI
Delphinidin 3-O-glucosideChEBI
MirtillinKegg
Delphinidin 3-O-beta-D-glucosideKegg
Delfinidin 3-O-b-D-glucosideGenerator
Delfinidin 3-O-β-D-glucosideGenerator
Delphinidin 3-O-b-D-glucosideGenerator
Delphinidin 3-O-β-D-glucosideGenerator
Delphinidin 3-monoglucosideHMDB
Delphinidin 3-O-beta-D-glucopyranosideHMDB, MeSH
Delphinidol 3-glucosideHMDB
MyrtillinHMDB, MeSH
Myrtillin aHMDB
Delphinidin 3-O-glucopyranosideMeSH, HMDB
Delphinidin 3-O-beta-glucosideMeSH, HMDB
Delphinidin-3-glucosideMeSH, HMDB
Molecular FormulaC21H21O12
Average Mass465.3842
Monoisotopic Mass465.103301136
IUPAC Name5,7-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 Name5,7-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 Number6906-38-3
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 KeyXENHPQQLDPAYIJ-PEVLUNPASA-O