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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:53:37 UTC

Update Date

2021-09-24 09:53:37 UTC

HMDB ID

HMDB0304454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside

Description

Pelargonidin-3,5-diglucoside-5-o-p-coumaroylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin-3,5-diglucoside-5-o-p-coumaroylglucoside can be found in a number of food items such as rosemary, common oregano, sugar apple, and bitter gourd, which makes pelargonidin-3,5-diglucoside-5-o-p-coumaroylglucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521462D          

 53 58  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  2  0  0  0  0
 17 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
 48 51  1  0  0  0  0
 42 52  2  0  0  0  0
  1 53  1  0  0  0  0
M  CHG  2  20   1  29  -1
M  END

HMDB0304454
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.8222    1.6918   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 88  1  0
 53 89  1  0
M  CHG  2  21  -1  24   1
M  END


  Mrv1533005141521462D          

 53 58  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 14 19  2  0  0  0  0
 17 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
 48 51  1  0  0  0  0
 42 52  2  0  0  0  0
  1 53  1  0  0  0  0
M  CHG  2  20   1  29  -1
M  END
> <DATABASE_ID>
HMDB0304454

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C([O-])C=C3OC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)

> <INCHI_KEY>
GBDTYZCMNRLPES-UHFFFAOYSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.667

> <EXACT_MASS>
740.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57563173831488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-7-olate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.4217999999999995

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.331843830511678

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659211915755653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102942761833

> <JCHEM_POLAR_SURFACE_AREA>
281.48999999999995

> <JCHEM_REFRACTIVITY>
198.51990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304454
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.8222    1.6918   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6495   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.5509   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.2660    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -0.0229    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126    0.7376    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    1.1408    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    0.8101    3.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1784    1.1745    4.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1442    0.0418    3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.3701    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.1579   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    0.2472   -2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.6293   -2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.2074   -3.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.7679   -3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.0240   -2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.2181   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    2.3788   -2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    3.6246   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.7104   -3.1773 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9124    3.8506   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.7507   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    2.9759    0.1579 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9319    2.0458    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    2.3928    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    3.5365    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    3.8615    3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    3.0303    4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    3.3138    5.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    1.8877    4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.5529    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.7267    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.2697    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.4063    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -1.3103    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -1.1316    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.2839    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    0.4311    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.1147    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795   -2.7369    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.1795    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -3.7326    1.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -2.4584    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.4373    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.4373   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    1.5029   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.2121   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -2.3767   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.9234   -3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -3.6518   -4.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.0654   -3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -2.5736   -2.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    1.4163   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -1.1064    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366    0.9809    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    1.7248    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8462    1.4379    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510   -0.2155    4.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -0.9617    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.2869   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.2146   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -0.5964   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.6304   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.2083   -3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    4.8149   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    4.2146    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172    4.7497    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    2.8995    5.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    1.2151    4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.6887    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.9601    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -1.2454    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    0.9339    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    0.6333    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264    0.5177   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -1.6975   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -2.1318    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805   -3.9616   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -4.7033    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.9917   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -3.8067    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.5609   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.7840   -3.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -2.9474   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -3.7125   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -3.3939   -5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -2.1155   -4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -2.9451   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33 46  1  0
 46 47  2  0
 16 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 11  5  1  0
 52 14  1  0
 47 18  1  0
 47 23  1  0
 32 26  1  0
 44 35  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 19 65  1  0
 22 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
M  CHG  2  21  -1  24   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2   53                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   14                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   17                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   42                                                            
CONECT   53    1                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0304454
HETATM    1  O1  UNL     1       5.822   1.692  -2.093  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.720   0.649  -1.273  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.689   0.551  -0.252  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.883  -0.266   0.725  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.076  -0.023   1.615  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.113   0.738   1.089  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.155   1.141   1.887  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.215   0.810   3.236  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.178   1.174   4.033  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.144   0.042   3.728  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.093  -0.370   2.938  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.666  -0.158  -1.576  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.847   0.247  -2.697  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.680  -0.629  -2.858  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.813  -0.207  -3.880  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.518  -0.768  -3.667  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.080  -0.024  -2.695  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.307   1.218  -2.348  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.248   2.379  -2.941  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.047   3.625  -2.510  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.562   4.710  -3.177  1.00  0.00           O1-
HETATM   22  C16 UNL     1      -0.912   3.851  -1.455  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.484   2.751  -0.839  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.317   2.976   0.158  1.00  0.00           O1+
HETATM   25  C18 UNL     1      -2.932   2.046   0.807  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.844   2.393   1.922  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.593   3.537   1.931  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.420   3.861   3.022  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.480   3.030   4.091  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.308   3.314   5.208  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.736   1.888   4.106  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.917   1.553   3.040  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.708   0.727   0.420  1.00  0.00           C  
HETATM   34  O9  UNL     1      -3.324  -0.270   0.990  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.812  -1.406   1.455  1.00  0.00           C  
HETATM   36  O10 UNL     1      -4.967  -1.310   2.229  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.146  -1.132   1.578  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.341   0.284   1.084  1.00  0.00           C  
HETATM   39  O11 UNL     1      -7.550   0.431   0.383  1.00  0.00           O  
HETATM   40  C29 UNL     1      -6.475  -2.115   0.501  1.00  0.00           C  
HETATM   41  O12 UNL     1      -7.679  -2.737   0.795  1.00  0.00           O  
HETATM   42  C30 UNL     1      -5.386  -3.179   0.553  1.00  0.00           C  
HETATM   43  O13 UNL     1      -5.474  -3.733   1.836  1.00  0.00           O  
HETATM   44  C31 UNL     1      -4.075  -2.458   0.328  1.00  0.00           C  
HETATM   45  O14 UNL     1      -3.094  -3.437   0.314  1.00  0.00           O  
HETATM   46  C32 UNL     1      -1.812   0.437  -0.639  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.185   1.503  -1.279  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.556  -2.212  -3.319  1.00  0.00           C  
HETATM   49  O15 UNL     1       0.009  -2.377  -2.024  1.00  0.00           O  
HETATM   50  C35 UNL     1       1.857  -2.923  -3.326  1.00  0.00           C  
HETATM   51  O16 UNL     1       1.991  -3.652  -4.506  1.00  0.00           O  
HETATM   52  C36 UNL     1       3.087  -2.065  -3.158  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.846  -2.574  -2.109  1.00  0.00           O  
HETATM   54  H1  UNL     1       7.441   1.416  -0.258  1.00  0.00           H  
HETATM   55  H2  UNL     1       6.276  -1.106   0.968  1.00  0.00           H  
HETATM   56  H3  UNL     1       9.137   0.981   0.028  1.00  0.00           H  
HETATM   57  H4  UNL     1      10.953   1.725   1.439  1.00  0.00           H  
HETATM   58  H5  UNL     1      11.846   1.438   4.593  1.00  0.00           H  
HETATM   59  H6  UNL     1       9.151  -0.216   4.774  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.272  -0.962   3.359  1.00  0.00           H  
HETATM   61  H8  UNL     1       3.513   1.287  -2.507  1.00  0.00           H  
HETATM   62  H9  UNL     1       4.578   0.215  -3.565  1.00  0.00           H  
HETATM   63  H10 UNL     1       2.093  -0.596  -1.914  1.00  0.00           H  
HETATM   64  H11 UNL     1       0.079  -0.630  -4.689  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.930   2.208  -3.747  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.165   4.815  -1.085  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.553   4.215   1.110  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.017   4.750   3.024  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.250   2.899   5.061  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.749   1.215   4.962  1.00  0.00           H  
HETATM   71  H18 UNL     1      -3.316   0.689   3.070  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.061  -1.960   2.056  1.00  0.00           H  
HETATM   73  H20 UNL     1      -6.949  -1.245   2.381  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.458   0.934   1.992  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.497   0.633   0.457  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.326   0.518  -0.605  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.579  -1.697  -0.497  1.00  0.00           H  
HETATM   78  H25 UNL     1      -8.467  -2.132   0.607  1.00  0.00           H  
HETATM   79  H26 UNL     1      -5.580  -3.962  -0.180  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.573  -4.703   1.860  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.110  -1.992  -0.664  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.928  -3.807   1.210  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.636  -0.561  -0.937  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.173  -2.784  -3.974  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.603  -2.947  -1.507  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.896  -3.713  -2.521  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.828  -3.394  -5.004  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.711  -2.116  -4.081  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.717  -2.945  -2.369  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   54
CONECT    4    5   55
CONECT    5    6    6   11
CONECT    6    7   56
CONECT    7    8    8   57
CONECT    8    9   10
CONECT    9   58
CONECT   10   11   11   59
CONECT   11   60
CONECT   12   13
CONECT   13   14   61   62
CONECT   14   15   52   63
CONECT   15   16
CONECT   16   17   48   64
CONECT   17   18
CONECT   18   19   19   47
CONECT   19   20   65
CONECT   20   21   22   22
CONECT   22   23   66
CONECT   23   24   24   47
CONECT   24   25
CONECT   25   26   33   33
CONECT   26   27   27   32
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   31
CONECT   30   69
CONECT   31   32   32   70
CONECT   32   71
CONECT   33   34   46
CONECT   34   35
CONECT   35   36   44   72
CONECT   36   37
CONECT   37   38   40   73
CONECT   38   39   74   75
CONECT   39   76
CONECT   40   41   42   77
CONECT   41   78
CONECT   42   43   44   79
CONECT   43   80
CONECT   44   45   81
CONECT   45   82
CONECT   46   47   47   83
CONECT   48   49   50   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
END

HMDB0304454
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.8222    1.6918   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6495   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.5509   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.2660    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -0.0229    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126    0.7376    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    1.1408    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    0.8101    3.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1784    1.1745    4.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1442    0.0418    3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.3701    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.1579   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    0.2472   -2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.6293   -2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.2074   -3.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.7679   -3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.0240   -2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.2181   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    2.3788   -2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    3.6246   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.7104   -3.1773 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9124    3.8506   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.7507   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    2.9759    0.1579 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9319    2.0458    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    2.3928    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    3.5365    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    3.8615    3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    3.0303    4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    3.3138    5.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    1.8877    4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.5529    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.7267    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.2697    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.4063    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -1.3103    2.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -1.1316    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.2839    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    0.4311    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.1147    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795   -2.7369    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.1795    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -3.7326    1.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -2.4584    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.4373    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.4373   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    1.5029   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.2121   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -2.3767   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.9234   -3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -3.6518   -4.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.0654   -3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -2.5736   -2.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    1.4163   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -1.1064    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366    0.9809    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    1.7248    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8462    1.4379    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510   -0.2155    4.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -0.9617    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.2869   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.2146   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -0.5964   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.6304   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.2083   -3.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    4.8149   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    4.2146    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172    4.7497    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    2.8995    5.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    1.2151    4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.6887    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.9601    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -1.2454    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    0.9339    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    0.6333    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264    0.5177   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -1.6975   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -2.1318    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805   -3.9616   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -4.7033    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.9917   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -3.8067    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.5609   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.7840   -3.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -2.9474   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -3.7125   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -3.3939   -5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -2.1155   -4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -2.9451   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33 46  1  0
 46 47  2  0
 16 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 11  5  1  0
 52 14  1  0
 47 18  1  0
 47 23  1  0
 32 26  1  0
 44 35  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 19 65  1  0
 22 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
M  CHG  2  21  -1  24   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxyphenyl)-1-{[(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl)methyl]oxidaniumylidene}prop-2-en-1-olic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₇

Average Molecular Weight

740.667

Monoisotopic Molecular Weight

740.195249699

IUPAC Name

2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-7-olate

Traditional Name

2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-7-olate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C([O-])C=C3OC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)

InChI Key

GBDTYZCMNRLPES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	2.12	ALOGPS
logP	1.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	198.52 m³·mol⁻¹	ChemAxon
Polarizability	72.58 Å³	ChemAxon
Number of Rings	6	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]+	254.395	32859911
AllCCS	[M+H-H2O]+	254.004	32859911
AllCCS	[M+Na]+	254.795	32859911
AllCCS	[M+NH4]+	254.713	32859911
AllCCS	[M-H]-	244.678	32859911
AllCCS	[M+Na-2H]-	248.302	32859911
AllCCS	[M+HCOO]-	252.379	32859911
DeepCCS	[M+H]+	257.35	30932474
DeepCCS	[M-H]-	255.145	30932474
DeepCCS	[M-2H]-	288.383	30932474
DeepCCS	[M+Na]+	263.235	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 10V, Positive-QTOF	splash10-01di-0631970600-60843e47722d1da0c215	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 20V, Positive-QTOF	splash10-014i-0490520000-b0213a1498e93f3b2c8b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 40V, Positive-QTOF	splash10-014i-1790200000-a595d12fb8e54b76b25a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 10V, Negative-QTOF	splash10-03ds-0901210300-293734d9a1d7e1fe41ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 20V, Negative-QTOF	splash10-03di-0911420100-b6605fe3299c8fdaf83f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside 40V, Negative-QTOF	splash10-03xr-3953200000-9970f962131ea9d68a7d	2019-02-23	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

FDB031092

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 pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside (HMDB0304454)

MOL for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

3D MOL for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

3D SDF for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

3D-SDF for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

PDB for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

3D PDB for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

SMILES for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

INCHI for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

Structure for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

3D Structure for HMDB0304454 (pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra