Showing metabocard for Petunidin 3-O-(acetylglucoside) (MMDBc0033702)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:59:36 UTC
Update Date2022-08-31 22:37:52 UTC
Metabolite IDMMDBc0033702
Metabolite Identification
Common NamePetunidin 3-O-(acetylglucoside)
DescriptionPetunidin 3-O-(acetylglucoside) 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecee0c4dc8>

Petunidin 3-O-(6''-acetyl-glucoside)
  Mrv1652309241722372D          

 42 45  0  0  1  0            999 V2000
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  1  22   1
M  END
Download

3D MOL for #<Metabolite:0x00007fecee0c4dc8>

HMDB0301901
     RDKit          3D
Petunidin 3-(6''-acetylglucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -1.9098    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.7726    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.4451    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.2879    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.9476    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.3575    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.1568    2.2059 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8594    2.3530    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1150    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    4.4095    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    5.2044    2.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    4.9168    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.1513    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    4.6494   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.8852    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.1198   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.8223    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.0796   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.5153   -1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056    0.2337   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.1159   -3.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9283   -1.3394   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.4514   -4.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.6612   -4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.6456   -5.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.7366   -4.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.9041   -2.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4893    2.2388   -2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.2150   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011   -1.0399   -1.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0965   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    0.8380    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.8892    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0361    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -3.9553    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.4073    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.5818    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.3315    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.9277    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -1.7755    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.5780    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7487    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    5.1055    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    5.9029    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    4.1133   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4311   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.6391   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5422   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7599   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.9454   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7797   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6383   -6.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -3.4747   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.7835   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.7835   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.8430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3086   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9964   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.7943    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7091    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -4.7978    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.9360    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  6
 21 48  1  6
 22 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for #<Metabolite:0x00007fecee0c4dc8>

Petunidin 3-O-(6''-acetyl-glucoside)
  Mrv1652309241722372D          

 42 45  0  0  1  0            999 V2000
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
MMDBc0033702

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1

> <INCHI_KEY>
GPUBWXUQPURXOQ-BKSKZGTRSA-O

> <FORMULA>
C24H25O13

> <MOLECULAR_WEIGHT>
521.4475

> <EXACT_MASS>
521.129515886

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.16309390264958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.5633999999999995

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542558714970716

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358832746607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999998

> <JCHEM_REFRACTIVITY>
131.87219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecee0c4dc8>

HMDB0301901
     RDKit          3D
Petunidin 3-(6''-acetylglucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -1.9098    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.7726    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.4451    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.2879    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.9476    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.3575    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.1568    2.2059 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8594    2.3530    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1150    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    4.4095    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    5.2044    2.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    4.9168    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.1513    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    4.6494   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.8852    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.1198   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.8223    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.0796   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.5153   -1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056    0.2337   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.1159   -3.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9283   -1.3394   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.4514   -4.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.6612   -4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.6456   -5.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.7366   -4.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.9041   -2.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4893    2.2388   -2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.2150   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011   -1.0399   -1.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0965   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    0.8380    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.8892    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0361    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -3.9553    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.4073    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.5818    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.3315    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.9277    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -1.7755    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.5780    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7487    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    5.1055    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    5.9029    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    4.1133   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4311   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.6391   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5422   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7599   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.9454   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7797   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6383   -6.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -3.4747   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.7835   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.7835   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.8430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3086   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9964   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.7943    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7091    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -4.7978    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.9360    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  6
 21 48  1  6
 22 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1   7   1
M  END
Download

PDB for #<Metabolite:0x00007fecee0c4dc8>

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3-O-(6''-acetyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24                                                       
CONECT   34    9   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END
Download

3D PDB for #<Metabolite:0x00007fecee0c4dc8>

COMPND    HMDB0301901
HETATM    1  C1  UNL     1      -3.343  -1.910   5.839  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.411  -2.773   5.217  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.805  -2.445   4.024  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.024  -1.288   3.356  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.406  -0.948   2.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.672   0.358   1.546  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.528   1.157   2.206  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.859   2.353   1.814  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.769   3.115   2.581  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.110   4.410   2.127  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.004   5.204   2.854  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.580   4.917   0.982  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.696   4.151   0.253  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.137   4.649  -0.937  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.341   2.885   0.669  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.470   2.120  -0.040  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.120   0.822   0.400  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.239   0.080  -0.320  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.786   0.515  -1.224  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.506   0.234  -2.515  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.595   0.116  -3.364  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.928  -1.339  -3.625  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.070  -1.451  -4.415  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.655  -2.661  -4.759  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.871  -2.646  -5.624  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.185  -3.737  -4.355  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.781   0.904  -2.855  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.489   2.239  -2.666  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.234   0.215  -1.600  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.801  -1.040  -1.916  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.106   0.096  -0.648  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.419   0.838   0.493  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.533  -1.889   1.643  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.311  -3.036   2.294  1.00  0.00           C  
HETATM   35  O12 UNL     1       0.587  -3.955   1.741  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.913  -3.407   3.520  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.646  -4.582   4.133  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.771  -2.331   6.763  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.870  -0.928   6.026  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.186  -1.775   5.089  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.736  -0.578   3.814  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.188   2.749   3.472  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.994   5.105   2.628  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.843   5.903   0.630  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.483   4.113  -1.405  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.005   2.431  -0.960  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.793   1.639  -1.144  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.315   0.542  -4.341  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.049  -1.760  -4.242  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.899  -1.945  -2.708  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.752  -2.780  -4.921  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.897  -1.638  -6.137  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.842  -3.475  -6.329  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.639   0.783  -3.575  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.224   2.783  -2.309  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.078   0.843  -1.163  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.301  -1.309  -1.114  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.014  -0.996  -0.377  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.474   1.794   0.179  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.033  -1.709   0.719  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.769  -4.798   2.222  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.031  -4.936   4.964  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   33   33
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13   44
CONECT   13   14   15   15
CONECT   14   45
CONECT   15   16
CONECT   16   17   17   46
CONECT   17   18
CONECT   18   19
CONECT   19   20   31   47
CONECT   20   21
CONECT   21   22   27   48
CONECT   22   23   49   50
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   51   52   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   60
CONECT   34   35   36   36
CONECT   35   61
CONECT   36   37
CONECT   37   62
END
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SMILES for #<Metabolite:0x00007fecee0c4dc8>

[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fecee0c4dc8>

InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1
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SynonymsNot Available
Molecular FormulaC24H25O13
Average Mass521.4475
Monoisotopic Mass521.129515886
IUPAC Name3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1
InChI KeyGPUBWXUQPURXOQ-BKSKZGTRSA-O