Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:26:38 UTC

Update Date

2021-09-23 03:26:39 UTC

HMDB ID

HMDB0301896

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-(6''-malonyl-glucoside) 5-glucoside

Description

Peonidin 3-(6''-malonyl-glucoside) 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Peonidin 3-(6''-malonyl-glucoside) 5-glucoside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Peonidin 3-(6''-malonyl-glucoside) 5-glucoside can be found in garden onion, which makes peonidin 3-(6''-malonyl-glucoside) 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212252D          

 50 54  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
    1.6793   -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
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -7.4468    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
   -2.0332   -7.4468    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
   -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
  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 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  2  0  0  0  0
 45 18  1  1  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  6  0  0  0
 41 47  1  1  0  0  0
 42 48  1  6  0  0  0
 43 49  1  1  0  0  0
 47 50  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301896
     RDKit          3D
Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
 85 89  0  0  0  0  0  0  0  0999 V2000
    1.4584    8.5099    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    8.5703    0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    7.4312   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    6.1953    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    5.0128   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    3.7049    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7400    1.1767 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6837    2.6766    1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    2.8279    2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.7006    3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.7654    4.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.4601    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.2997    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.8976    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.1180    1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3671   -2.8136    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -3.7220    1.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1939   -4.2778    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -5.1661    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -4.7901    1.9179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6250   -5.5563    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -4.1285    3.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1221   -5.0205    3.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.0750    2.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -2.3947    3.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.4454    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.3534    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.5034   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    2.3798   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.3672   -1.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1864    0.2419   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.7990   -1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1422   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -3.0325   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.4057   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -4.7505   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -5.3510   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -6.4753   -2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -6.4676   -3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -7.4820   -2.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.7512   -3.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8119   -1.6610   -3.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.6623   -3.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4559    1.1393   -4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.6473   -2.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3280    1.7069   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    5.1341   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    6.3762   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    7.5252   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    8.7912   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    8.3156    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    9.5263    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    7.7686    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    6.0924    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.8188    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8047    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.3931    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.0046    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -3.1736    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -4.8899   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412   -3.4994   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.5993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -5.3998    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -6.4556    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.5746    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -5.9168    3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -3.5257    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.9846    4.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.3859    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.9185   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.5708   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.5317   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.1561   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -5.8023   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -4.8140   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -8.2088   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0501   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.2589   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    0.6318   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.4315   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    2.6620   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.8478   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    4.3083   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.4720   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    8.9351   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49  3  1  0
 28  6  1  0
 45 30  1  0
 26  8  1  0
 24 15  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 15 58  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 22 65  1  1
 23 66  1  0
 24 67  1  6
 25 68  1  0
 27 69  1  0
 30 70  1  1
 32 71  1  1
 33 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 41 77  1  6
 42 78  1  0
 43 79  1  6
 44 80  1  0
 45 81  1  6
 46 82  1  0
 47 83  1  0
 48 84  1  0
 50 85  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241212252D          

 50 54  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
    1.6793   -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
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -7.4468    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
   -2.0332   -7.4468    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
   -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
  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 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  2  0  0  0  0
 45 18  1  1  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  6  0  0  0
 41 47  1  1  0  0  0
 42 48  1  6  0  0  0
 43 49  1  1  0  0  0
 47 50  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301896

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1

> <INCHI_KEY>
AEMHVTCADJQUIP-UPJXQTEWSA-O

> <FORMULA>
C31H35O19

> <MOLECULAR_WEIGHT>
711.5982

> <EXACT_MASS>
711.177253938

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
67.43906733830777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.9561000000000015

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.661678984363146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2924488000117043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

> <JCHEM_POLAR_SURFACE_AREA>
304.96

> <JCHEM_REFRACTIVITY>
168.37980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301896
     RDKit          3D
Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
 85 89  0  0  0  0  0  0  0  0999 V2000
    1.4584    8.5099    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    8.5703    0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    7.4312   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    6.1953    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    5.0128   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    3.7049    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7400    1.1767 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6837    2.6766    1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    2.8279    2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.7006    3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.7654    4.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.4601    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.2997    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.8976    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.1180    1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3671   -2.8136    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -3.7220    1.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1939   -4.2778    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -5.1661    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -4.7901    1.9179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6250   -5.5563    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -4.1285    3.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1221   -5.0205    3.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.0750    2.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -2.3947    3.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.4454    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.3534    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.5034   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    2.3798   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.3672   -1.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1864    0.2419   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.7990   -1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1422   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -3.0325   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.4057   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -4.7505   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -5.3510   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -6.4753   -2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -6.4676   -3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -7.4820   -2.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.7512   -3.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8119   -1.6610   -3.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.6623   -3.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4559    1.1393   -4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.6473   -2.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3280    1.7069   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    5.1341   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    6.3762   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    7.5252   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    8.7912   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    8.3156    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    9.5263    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    7.7686    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    6.0924    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.8188    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8047    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.3931    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.0046    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -3.1736    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -4.8899   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412   -3.4994   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.5993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -5.3998    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -6.4556    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.5746    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -5.9168    3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -3.5257    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.9846    4.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.3859    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.9185   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.5708   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.5317   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.1561   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -5.8023   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -4.8140   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -8.2088   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0501   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.2589   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    0.6318   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.4315   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    2.6620   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.8478   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    4.3083   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.4720   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    8.9351   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49  3  1  0
 28  6  1  0
 45 30  1  0
 26  8  1  0
 24 15  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 15 58  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 22 65  1  1
 23 66  1  0
 24 67  1  6
 25 68  1  0
 27 69  1  0
 30 70  1  1
 32 71  1  1
 33 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 41 77  1  6
 42 78  1  0
 43 79  1  6
 44 80  1  0
 45 81  1  6
 46 82  1  0
 47 83  1  0
 48 84  1  0
 50 85  1  0
M  CHG  1   7   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
HETATM   11  C   UNK     0       0.055  -1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.388   0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.055   0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.388  -2.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.722  -1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.722   0.055   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.947  -1.485   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.280  -6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.388   2.365   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.722   3.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.056   0.825   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.055  -7.232   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.825  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365  -8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.135  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365  -5.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.825  -5.899   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.055  -4.565   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.135  -4.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.055  -9.900   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.135  -9.900   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.675  -7.232   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.485  -9.900   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.255 -11.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.485 -12.567   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.255 -13.901   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.485 -15.234   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.795 -13.901   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.795 -11.233   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.947  -6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.281  -6.875   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.281  -8.415   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.947  -9.185   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.614  -8.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.614  -6.875   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.280  -9.185   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.615  -6.105   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.615  -9.185   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.947 -10.725   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.948  -6.875   0.000  0.00  0.00           O+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                                                       
CONECT   16   12   15   21                                                  
CONECT   17    2                                                            
CONECT   18    4   45                                                       
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   26                                                            
CONECT   30   23   33                                                       
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34                                                            
CONECT   40   41   45                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   18   40   44                                                  
CONECT   46   44                                                            
CONECT   47   41   50                                                       
CONECT   48   42                                                            
CONECT   49   43                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0301896
HETATM    1  C1  UNL     1       1.458   8.510   1.297  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.474   8.570   0.302  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.080   7.431  -0.214  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.307   6.195   0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.209   5.013  -0.245  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.217   3.705   0.220  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.159   3.740   1.177  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.684   2.677   1.731  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.670   2.828   2.722  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.217   1.701   3.286  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.194   1.765   4.276  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.777   0.460   2.853  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.814   0.300   1.887  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.337  -0.898   1.401  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.878  -2.118   1.742  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.367  -2.814   0.612  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.322  -3.722   1.132  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.194  -4.278   0.055  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.146  -5.166   0.557  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.608  -4.790   1.918  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.625  -5.556   2.529  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.859  -4.128   3.081  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.122  -5.021   3.807  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.938  -3.075   2.460  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.195  -2.395   3.410  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.255   1.445   1.319  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.286   1.353   0.341  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.256   2.503  -0.231  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.193   2.380  -1.166  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.993   1.367  -1.607  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.186   0.242  -1.993  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.152  -0.799  -1.967  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.602  -2.142  -1.631  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.721  -3.032  -1.632  1.00  0.00           O  
HETATM   35  C23 UNL     1      -2.458  -4.406  -1.382  1.00  0.00           C  
HETATM   36  O13 UNL     1      -1.292  -4.750  -1.177  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.579  -5.351  -1.383  1.00  0.00           C  
HETATM   38  C25 UNL     1      -3.382  -6.475  -2.318  1.00  0.00           C  
HETATM   39  O14 UNL     1      -2.353  -6.468  -3.015  1.00  0.00           O  
HETATM   40  O15 UNL     1      -4.296  -7.482  -2.413  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.777  -0.751  -3.348  1.00  0.00           C  
HETATM   42  O16 UNL     1      -3.812  -1.661  -3.507  1.00  0.00           O  
HETATM   43  C27 UNL     1      -3.168   0.662  -3.703  1.00  0.00           C  
HETATM   44  O17 UNL     1      -2.456   1.139  -4.813  1.00  0.00           O  
HETATM   45  C28 UNL     1      -3.059   1.647  -2.575  1.00  0.00           C  
HETATM   46  O18 UNL     1      -4.328   1.707  -1.947  1.00  0.00           O  
HETATM   47  C29 UNL     1      -1.175   5.134  -1.223  1.00  0.00           C  
HETATM   48  C30 UNL     1      -1.588   6.376  -1.691  1.00  0.00           C  
HETATM   49  C31 UNL     1      -1.039   7.525  -1.186  1.00  0.00           C  
HETATM   50  O19 UNL     1      -1.436   8.791  -1.641  1.00  0.00           O  
HETATM   51  H1  UNL     1       2.491   8.316   0.907  1.00  0.00           H  
HETATM   52  H2  UNL     1       1.459   9.526   1.796  1.00  0.00           H  
HETATM   53  H3  UNL     1       1.276   7.769   2.098  1.00  0.00           H  
HETATM   54  H4  UNL     1       1.088   6.092   1.002  1.00  0.00           H  
HETATM   55  H5  UNL     1       2.973   3.819   3.019  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.168   1.805   4.077  1.00  0.00           H  
HETATM   57  H7  UNL     1       3.232  -0.393   3.322  1.00  0.00           H  
HETATM   58  H8  UNL     1       2.747  -2.005   2.407  1.00  0.00           H  
HETATM   59  H9  UNL     1       3.963  -3.174   1.874  1.00  0.00           H  
HETATM   60  H10 UNL     1       3.594  -4.890  -0.680  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.741  -3.499  -0.506  1.00  0.00           H  
HETATM   62  H12 UNL     1       5.814  -4.599   1.062  1.00  0.00           H  
HETATM   63  H13 UNL     1       1.940  -5.400   1.309  1.00  0.00           H  
HETATM   64  H14 UNL     1       3.670  -6.456   2.134  1.00  0.00           H  
HETATM   65  H15 UNL     1       2.633  -3.575   3.656  1.00  0.00           H  
HETATM   66  H16 UNL     1       1.579  -5.917   3.745  1.00  0.00           H  
HETATM   67  H17 UNL     1       0.309  -3.526   1.688  1.00  0.00           H  
HETATM   68  H18 UNL     1       0.794  -1.985   4.113  1.00  0.00           H  
HETATM   69  H19 UNL     1      -0.040   0.386   0.036  1.00  0.00           H  
HETATM   70  H20 UNL     1      -2.466   0.918  -0.653  1.00  0.00           H  
HETATM   71  H21 UNL     1      -2.957  -0.571  -1.213  1.00  0.00           H  
HETATM   72  H22 UNL     1      -0.853  -2.532  -2.344  1.00  0.00           H  
HETATM   73  H23 UNL     1      -1.184  -2.156  -0.605  1.00  0.00           H  
HETATM   74  H24 UNL     1      -3.690  -5.802  -0.341  1.00  0.00           H  
HETATM   75  H25 UNL     1      -4.522  -4.814  -1.564  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.325  -8.209  -1.733  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.964  -1.050  -4.047  1.00  0.00           H  
HETATM   78  H28 UNL     1      -4.670  -1.259  -3.795  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.228   0.632  -4.042  1.00  0.00           H  
HETATM   80  H30 UNL     1      -1.842   0.432  -5.134  1.00  0.00           H  
HETATM   81  H31 UNL     1      -2.935   2.662  -3.053  1.00  0.00           H  
HETATM   82  H32 UNL     1      -4.163   1.848  -0.966  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.680   4.308  -1.694  1.00  0.00           H  
HETATM   84  H34 UNL     1      -2.350   6.472  -2.468  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.116   8.935  -2.343  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3
CONECT    3    4    4   49
CONECT    4    5   54
CONECT    5    6   47   47
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   55
CONECT   10   11   12   12
CONECT   11   56
CONECT   12   13   57
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   58
CONECT   16   17
CONECT   17   18   20   59
CONECT   18   19   60   61
CONECT   19   62
CONECT   20   21   22   63
CONECT   21   64
CONECT   22   23   24   65
CONECT   23   66
CONECT   24   25   67
CONECT   25   68
CONECT   26   27
CONECT   27   28   28   69
CONECT   28   29
CONECT   29   30
CONECT   30   31   45   70
CONECT   31   32
CONECT   32   33   41   71
CONECT   33   34   72   73
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   74   75
CONECT   38   39   39   40
CONECT   40   76
CONECT   41   42   43   77
CONECT   42   78
CONECT   43   44   45   79
CONECT   44   80
CONECT   45   46   81
CONECT   46   82
CONECT   47   48   83
CONECT   48   49   49   84
CONECT   49   50
CONECT   50   85
END

HMDB0301896
     RDKit          3D
Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
 85 89  0  0  0  0  0  0  0  0999 V2000
    1.4584    8.5099    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    8.5703    0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    7.4312   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    6.1953    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    5.0128   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    3.7049    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7400    1.1767 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.6837    2.6766    1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    2.8279    2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.7006    3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.7654    4.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.4601    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.2997    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.8976    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.1180    1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3671   -2.8136    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -3.7220    1.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1939   -4.2778    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -5.1661    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -4.7901    1.9179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6250   -5.5563    2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -4.1285    3.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1221   -5.0205    3.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.0750    2.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -2.3947    3.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.4454    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.3534    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.5034   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    2.3798   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.3672   -1.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1864    0.2419   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.7990   -1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1422   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -3.0325   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.4057   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -4.7505   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -5.3510   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -6.4753   -2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -6.4676   -3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -7.4820   -2.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.7512   -3.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8119   -1.6610   -3.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.6623   -3.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4559    1.1393   -4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.6473   -2.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3280    1.7069   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    5.1341   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    6.3762   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    7.5252   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    8.7912   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    8.3156    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    9.5263    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    7.7686    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    6.0924    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.8188    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8047    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.3931    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.0046    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -3.1736    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -4.8899   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412   -3.4994   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.5993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -5.3998    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -6.4556    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.5746    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -5.9168    3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -3.5257    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.9846    4.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.3859    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.9185   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.5708   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.5317   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.1561   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -5.8023   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -4.8140   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -8.2088   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0501   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.2589   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    0.6318   -4.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.4315   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    2.6620   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.8478   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    4.3083   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    6.4720   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    8.9351   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49  3  1  0
 28  6  1  0
 45 30  1  0
 26  8  1  0
 24 15  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 15 58  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 22 65  1  1
 23 66  1  0
 24 67  1  6
 25 68  1  0
 27 69  1  0
 30 70  1  1
 32 71  1  1
 33 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 41 77  1  6
 42 78  1  0
 43 79  1  6
 44 80  1  0
 45 81  1  6
 46 82  1  0
 47 83  1  0
 48 84  1  0
 50 85  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅O₁₉

Average Molecular Weight

711.5982

Monoisotopic Molecular Weight

711.177253938

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1

InChI Key

AEMHVTCADJQUIP-UPJXQTEWSA-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
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301896)

Food

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

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	0.56	ALOGPS
logP	-2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	304.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.38 m³·mol⁻¹	ChemAxon
Polarizability	67.44 Å³	ChemAxon
Number of Rings	5	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]+	246.906	32859911
AllCCS	[M+H-H2O]+	246.317	32859911
AllCCS	[M+Na]+	247.546	32859911
AllCCS	[M+NH4]+	247.409	32859911
AllCCS	[M-H]-	244.508	32859911
AllCCS	[M+Na-2H]-	247.839	32859911
AllCCS	[M+HCOO]-	251.606	32859911
DeepCCS	[M+H]+	250.429	30932474
DeepCCS	[M-H]-	248.652	30932474
DeepCCS	[M-2H]-	282.688	30932474
DeepCCS	[M+Na]+	256.705	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 - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 10V, Positive-QTOF	splash10-03di-1100000900-dd61e6ff7c74b75d5595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 20V, Positive-QTOF	splash10-03dj-2400009700-a7502a515aaa4a6a0ae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 40V, Positive-QTOF	splash10-03dm-8900011100-e92323d7ae4ba40b55e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 10V, Negative-QTOF	splash10-03di-2200000900-1eb06b27cf647498387b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 20V, Negative-QTOF	splash10-08fr-9500001400-7174944a5e4e970448a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-malonyl-glucoside) 5-glucoside 40V, Negative-QTOF	splash10-0pbc-9300000000-a8c464cec61e2458e036	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

FDB001586

KNApSAcK ID

Not Available

Chemspider ID

30780067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101268578

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 Peonidin 3-(6''-malonyl-glucoside) 5-glucoside (HMDB0301896)

MOL for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

3D MOL for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

3D SDF for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

3D-SDF for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

PDB for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

3D PDB for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

SMILES for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

INCHI for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

Structure for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

3D Structure for HMDB0301896 (Peonidin 3-(6''-malonyl-glucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra