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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:36:35 UTC

Update Date

2021-09-23 05:36:35 UTC

HMDB ID

HMDB0302003

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside]

Description

Petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] can be found in potato, which makes petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212262D          

 68 74  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -3.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9720   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2575   -4.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5431   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -6.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -6.7323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0332   -7.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2082   -7.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957   -6.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2082   -6.0179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -6.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -6.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -8.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457  -10.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602  -11.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602  -11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457  -12.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312  -11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312  -11.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457  -13.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746  -12.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -8.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -8.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -8.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312  -13.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  1  0  0  0
 29 51  1  0  0  0  0
 15 33  1  0  0  0  0
 39 18  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 37 43  1  1  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 46 53  1  1  0  0  0
 47 66  1  1  0  0  0
 48 54  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 57 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 61 68  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0302003
     RDKit          3D
Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamno...
119125  0  0  0  0  0  0  0  0999 V2000
   16.0305    2.0577    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597    2.7963    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6013    2.2135    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    0.8769    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1724    0.2785    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302    0.9939    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    0.4242    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405   -0.8358    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416   -1.3196    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -2.4797    1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.4670    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.8043    0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0430   -0.7035   -0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0633   -1.9560   -1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.3150   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9592   -0.7462   -1.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.0273    0.8635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6104   -0.5583    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.5215    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.9319    0.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5150   -1.8692   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.6007    0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6778   -2.2537   -0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.8176   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.5208   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572   -0.0731   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    1.2137   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    2.0036   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    3.3085   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783    4.0797   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    5.3994   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4834    5.9804    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    7.3321    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    5.7083    0.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9581    5.9845   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772    4.6838    1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8265    5.0423    2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    3.2941    1.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9895    2.3894    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    1.6507   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    0.8096   -3.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7115    1.2762   -3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0822   -0.4546   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630   -0.9138   -2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -2.1037   -2.8745 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.4246   -2.6187   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -3.9944   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -4.6696   -3.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -5.9554   -3.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -6.6281   -4.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -6.6188   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -7.9270   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -5.9782   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -6.6254   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -6.0674   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -4.6768   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -2.1169    1.6104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1519   -1.4969    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -1.7717    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -2.8567    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.6194    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8400    0.5662    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.0321    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.2866    2.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4654    1.1459    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    2.3543    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4555    2.9259    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237    4.2788    0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    1.9895    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0186    1.0257    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9266    2.6449    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660    0.2337    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775   -0.7805    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597    1.0775    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -1.5121    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -1.9292    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953   -0.0322   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -2.1819   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.7578   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.0133   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -2.0931    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.8129   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.3754    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.0032   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6005    6.6603   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0615    3.0032    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705    1.4667    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    2.6393   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6138    1.1081   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5387   -1.1366   -4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -4.1794   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -6.1961   -5.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3562   -5.5451   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 75  1  0
 12 76  1  1
 13 77  1  6
 14 78  1  0
 15 79  1  1
 16 80  1  0
 17 81  1  6
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 19 83  1  0
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 25 86  1  0
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 31 88  1  6
 32 89  1  0
 32 90  1  0
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 35 93  1  0
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 37 95  1  0
 38 96  1  1
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 40 98  1  0
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 43100  1  0
 48101  1  0
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 55104  1  0
 55105  1  0
 55106  1  0
 56107  1  0
 57108  1  6
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 59110  1  1
 60111  1  0
 61112  1  1
 62113  1  0
 64114  1  1
 65115  1  0
 65116  1  0
 65117  1  0
 66118  1  0
 68119  1  0
M  CHG  1  45   1
M  END


  Mrv0541 02241212262D          

 68 74  0  0  0  0            999 V2000
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 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 61 68  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0302003

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1

> <INCHI_KEY>
DRHJNTXFDTWQRV-IPIPOWCHSA-O

> <FORMULA>
C44H51O24

> <MOLECULAR_WEIGHT>
963.8613

> <EXACT_MASS>
963.27702756

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
94.10254853061987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
-0.3991000000000031

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.421918345139819

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.662923803808142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915458548520688

> <JCHEM_POLAR_SURFACE_AREA>
376.2700000000001

> <JCHEM_REFRACTIVITY>
233.74650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302003
     RDKit          3D
Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamno...
119125  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  45   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.280  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.614  -2.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.614  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.946  -3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946  -2.255   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.613  -1.485   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -2.613  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.279  -3.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.279  -2.255   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0       2.365  -8.566   0.000  0.00  0.00           C+0
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HETATM   28  O   UNK     0       0.055  -4.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.055  -9.900   0.000  0.00  0.00           C+0
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HETATM   31  O   UNK     0       4.675  -7.232   0.000  0.00  0.00           O+0
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HETATM   34  O   UNK     0      -7.947  -6.105   0.000  0.00  0.00           O+0
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HETATM   44  O   UNK     0     -11.948  -6.875   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.795 -11.233   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.565 -12.567   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.795 -13.901   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.255 -13.901   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.485 -12.567   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.255 -11.233   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.485  -9.900   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.055 -12.567   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.105 -12.567   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.485 -15.234   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.565 -19.854   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.899 -20.624   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.899 -22.164   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.565 -22.934   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.232 -22.164   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.232 -20.624   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.565 -24.474   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.233 -22.934   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -4.565 -18.314   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.899 -17.544   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.899 -16.004   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.565 -15.234   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.233 -15.234   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.232 -25.244   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   12   15   21                                                  
CONECT   17    2                                                            
CONECT   18    4   39                                                       
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   51                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   15                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   18   34   38                                                  
CONECT   40   38                                                            
CONECT   41   35   44                                                       
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   41                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   66                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   51                                                  
CONECT   51   29   50                                                       
CONECT   52   49                                                            
CONECT   53   46                                                            
CONECT   54   48                                                            
CONECT   55   56   60   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58   68                                                       
CONECT   62   57                                                            
CONECT   63   55   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   47   65                                                       
CONECT   67   65                                                            
CONECT   68   61                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0302003
HETATM    1  C1  UNL     1      16.031   2.058   1.178  1.00  0.00           C  
HETATM    2  O1  UNL     1      14.860   2.796   0.895  1.00  0.00           O  
HETATM    3  C2  UNL     1      13.601   2.214   0.926  1.00  0.00           C  
HETATM    4  C3  UNL     1      13.428   0.877   1.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.172   0.279   1.264  1.00  0.00           C  
HETATM    6  C5  UNL     1      11.030   0.994   0.998  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.694   0.424   1.014  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.441  -0.836   1.270  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.042  -1.320   1.262  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.709  -2.480   1.482  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.997  -0.467   0.998  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.644  -0.804   0.951  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.043  -0.704  -0.411  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.063  -1.956  -1.083  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.611  -0.315  -0.273  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.959  -0.746  -1.452  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.913  -1.027   0.863  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.610  -0.558   0.882  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.721  -1.521   0.355  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.657  -0.932   0.419  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.515  -1.869  -0.170  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.842  -1.601   0.192  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.678  -2.254  -0.682  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.777  -1.818  -1.357  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.249  -0.521  -1.119  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.357  -0.073  -1.801  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.865   1.214  -1.594  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.218   2.004  -0.687  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.524   3.308  -0.292  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.378   4.080  -0.349  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.630   5.399  -0.119  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.483   5.980   0.696  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.720   7.332   0.950  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.945   5.708   0.513  1.00  0.00           C  
HETATM   35  O12 UNL     1      -7.958   5.985  -0.428  1.00  0.00           O  
HETATM   36  C24 UNL     1      -7.377   4.684   1.528  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.827   5.042   2.765  1.00  0.00           O  
HETATM   38  C25 UNL     1      -6.942   3.294   1.180  1.00  0.00           C  
HETATM   39  O14 UNL     1      -7.989   2.389   1.355  1.00  0.00           O  
HETATM   40  C26 UNL     1      -7.973   1.651  -2.281  1.00  0.00           C  
HETATM   41  C27 UNL     1      -8.591   0.810  -3.186  1.00  0.00           C  
HETATM   42  O15 UNL     1      -9.712   1.276  -3.869  1.00  0.00           O  
HETATM   43  C28 UNL     1      -8.082  -0.455  -3.380  1.00  0.00           C  
HETATM   44  C29 UNL     1      -6.963  -0.914  -2.694  1.00  0.00           C  
HETATM   45  O16 UNL     1      -6.484  -2.104  -2.874  1.00  0.00           O1+
HETATM   46  C30 UNL     1      -5.425  -2.619  -2.263  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.025  -3.994  -2.597  1.00  0.00           C  
HETATM   48  C32 UNL     1      -5.790  -4.670  -3.540  1.00  0.00           C  
HETATM   49  C33 UNL     1      -5.509  -5.955  -3.928  1.00  0.00           C  
HETATM   50  O17 UNL     1      -6.274  -6.628  -4.871  1.00  0.00           O  
HETATM   51  C34 UNL     1      -4.441  -6.619  -3.379  1.00  0.00           C  
HETATM   52  O18 UNL     1      -4.150  -7.927  -3.769  1.00  0.00           O  
HETATM   53  C35 UNL     1      -3.674  -5.978  -2.450  1.00  0.00           C  
HETATM   54  O19 UNL     1      -2.604  -6.625  -1.892  1.00  0.00           O  
HETATM   55  C36 UNL     1      -1.753  -6.067  -0.934  1.00  0.00           C  
HETATM   56  C37 UNL     1      -3.977  -4.677  -2.074  1.00  0.00           C  
HETATM   57  C38 UNL     1      -3.044  -2.117   1.610  1.00  0.00           C  
HETATM   58  O20 UNL     1      -4.152  -1.497   2.166  1.00  0.00           O  
HETATM   59  C39 UNL     1      -1.837  -1.772   2.462  1.00  0.00           C  
HETATM   60  O21 UNL     1      -0.962  -2.857   2.540  1.00  0.00           O  
HETATM   61  C40 UNL     1      -1.086  -0.619   1.833  1.00  0.00           C  
HETATM   62  O22 UNL     1      -1.840   0.566   1.896  1.00  0.00           O  
HETATM   63  O23 UNL     1       3.592  -1.032   2.029  1.00  0.00           O  
HETATM   64  C41 UNL     1       4.778  -0.287   2.011  1.00  0.00           C  
HETATM   65  C42 UNL     1       4.465   1.146   2.109  1.00  0.00           C  
HETATM   66  C43 UNL     1      11.205   2.354   0.690  1.00  0.00           C  
HETATM   67  C44 UNL     1      12.456   2.926   0.659  1.00  0.00           C  
HETATM   68  O24 UNL     1      12.624   4.279   0.351  1.00  0.00           O  
HETATM   69  H1  UNL     1      16.153   1.989   2.302  1.00  0.00           H  
HETATM   70  H2  UNL     1      16.019   1.026   0.826  1.00  0.00           H  
HETATM   71  H3  UNL     1      16.927   2.645   0.861  1.00  0.00           H  
HETATM   72  H4  UNL     1      14.266   0.234   1.452  1.00  0.00           H  
HETATM   73  H5  UNL     1      12.077  -0.780   1.506  1.00  0.00           H  
HETATM   74  H6  UNL     1       8.860   1.078   0.804  1.00  0.00           H  
HETATM   75  H7  UNL     1      10.233  -1.512   1.480  1.00  0.00           H  
HETATM   76  H8  UNL     1       5.676  -1.929   1.154  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.595  -0.032  -1.098  1.00  0.00           H  
HETATM   78  H10 UNL     1       5.978  -2.182  -1.382  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.408   0.758  -0.206  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.875   0.013  -2.083  1.00  0.00           H  
HETATM   81  H13 UNL     1       2.850  -2.093   0.490  1.00  0.00           H  
HETATM   82  H14 UNL     1       1.021  -1.813  -0.663  1.00  0.00           H  
HETATM   83  H15 UNL     1       0.766  -2.375   1.065  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.765  -0.003  -0.172  1.00  0.00           H  
HETATM   85  H17 UNL     1      -3.031  -0.510   0.221  1.00  0.00           H  
HETATM   86  H18 UNL     1      -4.771   0.144  -0.413  1.00  0.00           H  
HETATM   87  H19 UNL     1      -7.319   3.791  -0.867  1.00  0.00           H  
HETATM   88  H20 UNL     1      -5.607   5.913  -1.117  1.00  0.00           H  
HETATM   89  H21 UNL     1      -4.401   5.462   1.666  1.00  0.00           H  
HETATM   90  H22 UNL     1      -3.521   5.881   0.181  1.00  0.00           H  
HETATM   91  H23 UNL     1      -4.956   7.523   1.888  1.00  0.00           H  
HETATM   92  H24 UNL     1      -6.820   6.676   1.069  1.00  0.00           H  
HETATM   93  H25 UNL     1      -8.601   6.660  -0.045  1.00  0.00           H  
HETATM   94  H26 UNL     1      -8.498   4.738   1.605  1.00  0.00           H  
HETATM   95  H27 UNL     1      -7.396   4.632   3.491  1.00  0.00           H  
HETATM   96  H28 UNL     1      -6.062   3.003   1.760  1.00  0.00           H  
HETATM   97  H29 UNL     1      -7.670   1.467   1.471  1.00  0.00           H  
HETATM   98  H30 UNL     1      -8.388   2.639  -2.143  1.00  0.00           H  
HETATM   99  H31 UNL     1     -10.614   1.108  -3.426  1.00  0.00           H  
HETATM  100  H32 UNL     1      -8.539  -1.137  -4.078  1.00  0.00           H  
HETATM  101  H33 UNL     1      -6.636  -4.179  -3.991  1.00  0.00           H  
HETATM  102  H34 UNL     1      -7.076  -6.196  -5.320  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.362  -8.375  -3.349  1.00  0.00           H  
HETATM  104  H36 UNL     1      -2.356  -5.545  -0.152  1.00  0.00           H  
HETATM  105  H37 UNL     1      -1.088  -6.819  -0.466  1.00  0.00           H  
HETATM  106  H38 UNL     1      -1.107  -5.296  -1.420  1.00  0.00           H  
HETATM  107  H39 UNL     1      -3.354  -4.216  -1.348  1.00  0.00           H  
HETATM  108  H40 UNL     1      -3.180  -3.209   1.623  1.00  0.00           H  
HETATM  109  H41 UNL     1      -4.058  -0.516   2.078  1.00  0.00           H  
HETATM  110  H42 UNL     1      -2.205  -1.465   3.455  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.382  -3.676   2.235  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.168  -0.413   2.426  1.00  0.00           H  
HETATM  113  H45 UNL     1      -1.671   1.016   2.762  1.00  0.00           H  
HETATM  114  H46 UNL     1       5.272  -0.577   2.998  1.00  0.00           H  
HETATM  115  H47 UNL     1       4.887   1.807   1.325  1.00  0.00           H  
HETATM  116  H48 UNL     1       3.365   1.350   2.091  1.00  0.00           H  
HETATM  117  H49 UNL     1       4.751   1.594   3.115  1.00  0.00           H  
HETATM  118  H50 UNL     1      10.324   2.938   0.478  1.00  0.00           H  
HETATM  119  H51 UNL     1      11.891   4.912   0.136  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6    6   73
CONECT    6    7   66
CONECT    7    8    8   74
CONECT    8    9   75
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   64   76
CONECT   13   14   15   77
CONECT   14   78
CONECT   15   16   17   79
CONECT   16   80
CONECT   17   18   63   81
CONECT   18   19
CONECT   19   20   82   83
CONECT   20   21   61   84
CONECT   21   22
CONECT   22   23   57   85
CONECT   23   24
CONECT   24   25   25   46
CONECT   25   26   86
CONECT   26   27   27   44
CONECT   27   28   40
CONECT   28   29
CONECT   29   30   38   87
CONECT   30   31
CONECT   31   32   34   88
CONECT   32   33   89   90
CONECT   33   91
CONECT   34   35   36   92
CONECT   35   93
CONECT   36   37   38   94
CONECT   37   95
CONECT   38   39   96
CONECT   39   97
CONECT   40   41   41   98
CONECT   41   42   43
CONECT   42   99
CONECT   43   44   44  100
CONECT   44   45
CONECT   45   46   46
CONECT   46   47
CONECT   47   48   48   56
CONECT   48   49  101
CONECT   49   50   51   51
CONECT   50  102
CONECT   51   52   53
CONECT   52  103
CONECT   53   54   56   56
CONECT   54   55
CONECT   55  104  105  106
CONECT   56  107
CONECT   57   58   59  108
CONECT   58  109
CONECT   59   60   61  110
CONECT   60  111
CONECT   61   62  112
CONECT   62  113
CONECT   63   64
CONECT   64   65  114
CONECT   65  115  116  117
CONECT   66   67   67  118
CONECT   67   68
CONECT   68  119
END

HMDB0302003
     RDKit          3D
Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamno...
119125  0  0  0  0  0  0  0  0999 V2000
   16.0305    2.0577    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597    2.7963    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6013    2.2135    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    0.8769    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1724    0.2785    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302    0.9939    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    0.4242    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405   -0.8358    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416   -1.3196    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -2.4797    1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.4670    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.8043    0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0430   -0.7035   -0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0633   -1.9560   -1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.3150   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9592   -0.7462   -1.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -1.0273    0.8635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6104   -0.5583    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.5215    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.9319    0.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5150   -1.8692   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.6007    0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6778   -2.2537   -0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.8176   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.5208   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572   -0.0731   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    1.2137   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    2.0036   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    3.3085   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3783    4.0797   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    5.3994   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4834    5.9804    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    7.3321    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    5.7083    0.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9581    5.9845   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3772    4.6838    1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8265    5.0423    2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    3.2941    1.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9895    2.3894    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    1.6507   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    0.8096   -3.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7115    1.2762   -3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0822   -0.4546   -3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630   -0.9138   -2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -2.1037   -2.8745 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.4246   -2.6187   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -3.9944   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -4.6696   -3.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -5.9554   -3.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -6.6281   -4.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -6.6188   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -7.9270   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -5.9782   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -6.6254   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -6.0674   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -4.6768   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -2.1169    1.6104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1519   -1.4969    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0862   -0.6194    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5916   -1.0321    2.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.2866    2.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4654    1.1459    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    2.3543    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4555    2.9259    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0186    1.0257    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9266    2.6449    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660    0.2337    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8497   -2.0931    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7664   -2.3754    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3186    3.7906   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068    5.9127   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5214    5.8812    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    7.5234    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    6.6761    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6005    6.6603   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4978    4.7380    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    4.6317    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    3.0032    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705    1.4667    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    2.6393   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6138    1.1081   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5387   -1.1366   -4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -4.1794   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -6.1961   -5.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -8.3751   -3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -5.5451   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1067   -5.2965   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -4.2159   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -3.2092    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.5159    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.4653    3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -3.6756    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.4127    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    1.0160    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -0.5767    2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    1.8075    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.3496    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    1.5936    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3239    2.9378    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8906    4.9116    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 68119  1  0
M  CHG  1  45   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Petunidin 3-O-[6-O-(4-O-(4-O-(b-D-glucopyranosyl)-feruloyl)-a-L-rhamnopyranosyl)-b-D-glucopyranoside]- 5-O-[b-D-glucopyranoside]	Generator
Petunidin 3-O-[6-O-(4-O-(4-O-(β-D-glucopyranosyl)-feruloyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]- 5-O-[β-D-glucopyranoside]	Generator

Chemical Formula

C₄₄H₅₁O₂₄

Average Molecular Weight

963.8613

Monoisotopic Molecular Weight

963.27702756

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1

InChI Key

DRHJNTXFDTWQRV-IPIPOWCHSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Alkyl aryl ether
Oxane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	1.78	ALOGPS
logP	-0.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	376.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	233.75 m³·mol⁻¹	ChemAxon
Polarizability	94.1 Å³	ChemAxon
Number of Rings	7	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]+	282.736	32859911
AllCCS	[M+H-H2O]+	283.266	32859911
AllCCS	[M+Na]+	282.035	32859911
AllCCS	[M+NH4]+	282.198	32859911
AllCCS	[M-H]-	274.16	32859911
AllCCS	[M+Na-2H]-	279.606	32859911
AllCCS	[M+HCOO]-	285.576	32859911
DeepCCS	[M+H]+	290.495	30932474
DeepCCS	[M-H]-	288.842	30932474
DeepCCS	[M-2H]-	322.876	30932474
DeepCCS	[M+Na]+	296.652	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 - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 10V, Positive-QTOF	splash10-03di-0100000009-05d1d4136eb8bde7d1a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 20V, Positive-QTOF	splash10-0fk9-0200000009-f8da968effbc96605cae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 40V, Positive-QTOF	splash10-0ika-5900000014-0d9373b9c57fa3242de1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 10V, Negative-QTOF	splash10-03di-1100000009-26269cc66e566553c7d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 20V, Negative-QTOF	splash10-044i-4500000009-c17117196dffbedc1e6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 40V, Negative-QTOF	splash10-0596-9100100000-7e820bd9560ddbde87ab	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

FDB001734

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] (HMDB0302003)

MOL for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

3D MOL for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

3D SDF for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

3D-SDF for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

PDB for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

3D PDB for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

SMILES for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

INCHI for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

Structure for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

3D Structure for HMDB0302003 (Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra