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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:48:44 UTC

Update Date

2021-09-22 04:48:44 UTC

HMDB ID

HMDB0301659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-(6''-succinyl-glucoside)

Description

Pelargonidin 3-(6''-succinyl-glucoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Pelargonidin 3-(6''-succinyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Pelargonidin 3-(6''-succinyl-glucoside) can be found in cloudberry, red raspberry, strawberry, and wheat, which makes pelargonidin 3-(6''-succinyl-glucoside) a potential biomarker for the consumption of these food products.

Structure

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

Pelargonidin 3-O-(6''-succinyl-glucoside)
  Mrv1652309231721022D          

 43 46  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  6  0  0  0
M  CHG  1  26   1
M  END

HMDB0301659
     RDKit          3D
Pelargonidin 3-(6''-succinyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    9.2953   -0.4395   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    0.1635   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.5612    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.4457    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -0.0838   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2040    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.8190    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2210   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0299    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.5117   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.2179   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.2734   -0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500    0.1007   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -0.5187    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7919   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.4168   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -3.6819   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -4.3490   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -4.2946   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -3.6326    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667   -4.2735    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493   -2.3910    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.7424    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.5720    1.2074 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5353    0.0970    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.4000    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    2.1961    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.4469    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    3.9207    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    5.1688    3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    3.1380    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.9068    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.7417   -2.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6277    0.1617   -3.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.2855   -2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3839    2.1898   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.1087   -2.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7115   -0.7909   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9501    1.3195    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    0.0015    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.5525    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    0.4507   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -1.1652   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.4691    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1113    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.5983   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.2621   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -2.2567   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -4.0498   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -5.2649   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4380   -4.0835    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.8843    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.9053    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    4.0071    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    5.3221    4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    3.5336    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    1.3039    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.6122   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.7773   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.7849   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.7387   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3934   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.6631   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 10  1  0
 25 14  1  0
 32 26  1  0
 23 16  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 12 47  1  6
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  1
 34 59  1  0
 35 60  1  6
 36 61  1  0
 37 62  1  6
 38 63  1  0
M  CHG  1  24   1
M  END

Pelargonidin 3-O-(6''-succinyl-glucoside)
  Mrv1652309231721022D          

 43 46  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  6  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
HMDB0301659

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

> <INCHI_KEY>
UBUSYXLSGMWUJJ-WVXUANQFSA-O

> <FORMULA>
C25H25O13

> <MOLECULAR_WEIGHT>
533.4582

> <EXACT_MASS>
533.129515886

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05547187336256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.8923999999999993

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.39756016840412

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.661678289536958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102975708134

> <JCHEM_POLAR_SURFACE_AREA>
216.57999999999998

> <JCHEM_REFRACTIVITY>
134.3214

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301659
     RDKit          3D
Pelargonidin 3-(6''-succinyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    9.2953   -0.4395   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    0.1635   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.5612    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.4457    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -0.0838   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2040    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.8190    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2210   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0299    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.5117   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.2179   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.2734   -0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500    0.1007   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -0.5187    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7919   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.4168   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -3.6819   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -4.3490   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -4.2946   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -3.6326    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667   -4.2735    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493   -2.3910    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.7424    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.5720    1.2074 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5353    0.0970    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.4000    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    2.1961    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.4469    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    3.9207    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    5.1688    3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    3.1380    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.9068    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.7417   -2.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6277    0.1617   -3.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.2855   -2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3839    2.1898   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.1087   -2.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7115   -0.7909   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9501    1.3195    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    0.0015    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.5525    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    0.4507   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -1.1652   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.4691    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1113    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.5983   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.2621   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -2.2567   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -4.0498   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -5.2649   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4380   -4.0835    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.8843    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.9053    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    4.0071    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    5.3221    4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    3.5336    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    1.3039    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.6122   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.7773   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.7849   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.7387   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3934   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.6631   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 10  1  0
 25 14  1  0
 32 26  1  0
 23 16  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 12 47  1  6
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  1
 34 59  1  0
 35 60  1  6
 36 61  1  0
 37 62  1  6
 38 63  1  0
M  CHG  1  24   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pelargonidin 3-O-(6''-succinyl-glucoside)         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   41                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15   35                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   16   28                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   13   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38    2   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0301659
HETATM    1  O1  UNL     1       9.295  -0.439  -1.181  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.211   0.163  -0.087  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.385   0.561   0.531  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.912   0.446   0.531  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.773  -0.084  -0.327  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.466   0.204   0.302  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.411   0.819   1.416  1.00  0.00           O  
HETATM    8  O4  UNL     1       4.328  -0.221  -0.368  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.054   0.030   0.192  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.946  -0.512  -0.690  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.755  -0.218  -0.060  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.354  -0.273  -0.893  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.450   0.101  -0.121  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.617  -0.519   0.159  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.885  -1.792  -0.377  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.064  -2.417  -0.093  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.378  -3.682  -0.601  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.487  -4.349  -1.422  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.583  -4.295  -0.297  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.468  -3.633   0.518  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.667  -4.274   0.804  1.00  0.00           O  
HETATM   22  C14 UNL     1      -6.149  -2.391   1.011  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.941  -1.742   0.724  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.675  -0.572   1.207  1.00  0.00           O1+
HETATM   25  C16 UNL     1      -3.535   0.097   0.967  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.377   1.400   1.577  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.295   2.196   1.434  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.177   3.447   2.037  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.194   3.921   2.821  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.054   5.169   3.411  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.317   3.138   2.992  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.408   1.907   2.385  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.261   0.742  -2.020  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.628   0.162  -3.234  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.160   1.285  -2.153  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.384   2.190  -1.101  1.00  0.00           O  
HETATM   37  C25 UNL     1       2.082   0.109  -2.048  1.00  0.00           C  
HETATM   38  O13 UNL     1       1.711  -0.791  -3.068  1.00  0.00           O  
HETATM   39  H1  UNL     1      10.950   1.320   0.166  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.823   0.002   1.542  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.797   1.553   0.598  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.808   0.451  -1.302  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.850  -1.165  -0.480  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.930  -0.469   1.181  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.868   1.111   0.367  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.134  -1.598  -0.798  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.498  -1.262  -1.345  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.152  -2.257  -1.007  1.00  0.00           H  
HETATM   49  H11 UNL     1      -2.594  -4.050  -1.730  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.772  -5.265  -0.714  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.438  -4.083   0.153  1.00  0.00           H  
HETATM   52  H14 UNL     1      -6.842  -1.884   1.643  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.460   1.905   0.843  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.272   4.007   1.862  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.646   5.322   4.322  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.111   3.534   3.617  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.284   1.304   2.523  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.910   1.612  -1.871  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.180   0.777  -3.784  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.225   1.785  -3.144  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.587   2.739  -0.929  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.144   0.393  -2.215  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.131  -1.663  -2.977  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   44   45
CONECT   10   11   37   46
CONECT   11   12
CONECT   12   13   33   47
CONECT   13   14
CONECT   14   15   15   25
CONECT   15   16   48
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   49
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23   52
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   31
CONECT   30   55
CONECT   31   32   32   56
CONECT   32   57
CONECT   33   34   35   58
CONECT   34   59
CONECT   35   36   37   60
CONECT   36   61
CONECT   37   38   62
CONECT   38   63
END

HMDB0301659
     RDKit          3D
Pelargonidin 3-(6''-succinyl-glucoside)
 63 66  0  0  0  0  0  0  0  0999 V2000
    9.2953   -0.4395   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    0.1635   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.5612    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    0.4457    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -0.0838   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2040    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.8190    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2210   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0299    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.5117   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7553   -0.2179   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.2734   -0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500    0.1007   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -0.5187    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7919   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.4168   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -3.6819   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -4.3490   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -4.2946   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -3.6326    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667   -4.2735    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493   -2.3910    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.7424    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.5720    1.2074 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5353    0.0970    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.4000    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    2.1961    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.4469    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    3.9207    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    5.1688    3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    3.1380    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.9068    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.7417   -2.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6277    0.1617   -3.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.2855   -2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3839    2.1898   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.1087   -2.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7115   -0.7909   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9501    1.3195    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    0.0015    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.5525    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    0.4507   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -1.1652   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.4691    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1113    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.5983   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.2621   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -2.2567   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -4.0498   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -5.2649   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4380   -4.0835    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.8843    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.9053    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    4.0071    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    5.3221    4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    3.5336    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    1.3039    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.6122   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.7773   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.7849   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.7387   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3934   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.6631   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 10  1  0
 25 14  1  0
 32 26  1  0
 23 16  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 12 47  1  6
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  1
 34 59  1  0
 35 60  1  6
 36 61  1  0
 37 62  1  6
 38 63  1  0
M  CHG  1  24   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Hydroxyphenyl)-3-[6-O-(1,4-dioxo-4-hydroxybutyl)-b-D-glucopyranosyloxy]-5,7-dihydroxy-1-benzopyrylium	Generator
2-(4-Hydroxyphenyl)-3-[6-O-(1,4-dioxo-4-hydroxybutyl)-β-D-glucopyranosyloxy]-5,7-dihydroxy-1-benzopyrylium	Generator

Chemical Formula

C₂₅H₂₅O₁₃

Average Molecular Weight

533.4582

Monoisotopic Molecular Weight

533.129515886

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChI Key

UBUSYXLSGMWUJJ-WVXUANQFSA-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

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Saccharolipid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Wheat (FooDB: FOOD00561)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	0.89	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.958	32859911
AllCCS	[M+H-H2O]+	216.335	32859911
AllCCS	[M+Na]+	219.848	32859911
AllCCS	[M+NH4]+	219.431	32859911
AllCCS	[M-H]-	215.555	32859911
AllCCS	[M+Na-2H]-	216.869	32859911
AllCCS	[M+HCOO]-	218.463	32859911
DeepCCS	[M+H]+	200.019	30932474
DeepCCS	[M-H]-	198.025	30932474
DeepCCS	[M-2H]-	231.477	30932474
DeepCCS	[M+Na]+	205.76	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 10V, Positive-QTOF	splash10-001r-0000090000-7ed8651e4d4682d75bab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 20V, Positive-QTOF	splash10-000i-1000090000-1000dbd1350b6d8cd39b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 40V, Positive-QTOF	splash10-016r-3930020000-f2eaabc8b2657158c362	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 10V, Negative-QTOF	splash10-001i-0000090000-11ac690471f0394aab3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 20V, Negative-QTOF	splash10-001i-3200090000-084d68bd5b082d806e51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-(6''-succinyl-glucoside) 40V, Negative-QTOF	splash10-066r-8910000000-a5591a6ba1a892a8f816	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000014

KNApSAcK ID

Not Available

Chemspider ID

30780054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101209468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pelargonidin 3-(6''-succinyl-glucoside) (HMDB0301659)

MOL for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

3D MOL for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

3D SDF for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

3D-SDF for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

PDB for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

3D PDB for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

SMILES for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

INCHI for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

Structure for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

3D Structure for HMDB0301659 (Pelargonidin 3-(6''-succinyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra