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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:30 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038091

Secondary Accession Numbers

HMDB38091

Metabolite Identification

Common Name

Peonidin 3-rhamnoside

Description

Peonidin 3-rhamnoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-rhamnoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, peonidin 3-rhamnoside has been detected, but not quantified in, pulses. This could make peonidin 3-rhamnoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310132D          

 32 35  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    5.0013   -2.8875    0.0000 C   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
    0.7145   -0.4125    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
    2.8579    0.0000    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
    4.2868   -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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    4.2868    2.4750    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
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    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 O   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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 15  2  0  0  0  0
 31 21  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  CHG  1  31   1
M  END

HMDB0038091
     RDKit          3D
Peonidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.8696   -2.8317   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -2.3306   -3.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.6505   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.4019   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.7122   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.4963    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.9441    1.3638 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9731   -0.8348    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.3290    3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.1908    4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.6831    5.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.5710    5.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.0735    4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    0.5638    5.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -0.2160    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.2626    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.1290    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.6133    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.2784    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    2.5379   -0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    2.5599   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    3.9357   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    1.5444   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.1113   -2.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.3588   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1243   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.5372    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.6294    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.2978   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.5262   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.2009   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.4539   -4.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -3.8017   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.0600   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -3.0618   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.7556   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -1.8254    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -2.6455    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.4299    6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.6924    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.7489    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.4644    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.5432   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.8472   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    4.6975   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    4.1927   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.1984   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.6667   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.5149   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.0797   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.2464    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.6257    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.2348   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.1808   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.1385   -5.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310132D          

 32 35  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    5.0013   -2.8875    0.0000 C   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
    0.7145   -0.4125    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
    2.8579    0.0000    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
    4.2868   -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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    4.2868    2.4750    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
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    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 O   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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 15  2  0  0  0  0
 31 21  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
HMDB0038091

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-9-18(26)19(27)20(28)22(30-9)32-17-8-12-14(25)6-11(23)7-15(12)31-21(17)10-3-4-13(24)16(5-10)29-2/h3-9,18-20,22,26-28H,1-2H3,(H2-,23,24,25)/p+1

> <INCHI_KEY>
CLAWMDIRFKUSBX-UHFFFAOYSA-O

> <FORMULA>
C22H23O10

> <MOLECULAR_WEIGHT>
447.412

> <EXACT_MASS>
447.129121956

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83062915801915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.5042999999999993

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538795209634949

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525751277969

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
119.19609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038091
     RDKit          3D
Peonidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.8696   -2.8317   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -2.3306   -3.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.6505   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.4019   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.7122   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.4963    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.9441    1.3638 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9731   -0.8348    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.3290    3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.1908    4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.6831    5.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.5710    5.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.0735    4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    0.5638    5.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -0.2160    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.2626    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.1290    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.6133    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.2784    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    2.5379   -0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    2.5599   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    3.9357   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    1.5444   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.1113   -2.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.3588   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1243   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.5372    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.6294    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.2978   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.5262   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.2009   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.4539   -4.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -3.8017   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.0600   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -3.0618   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.7556   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -1.8254    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -2.6455    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.4299    6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.6924    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.7489    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.4644    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.5432   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.8472   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    4.6975   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    4.1927   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.1984   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.6667   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.5149   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.0797   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.2464    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.6257    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.2348   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.1808   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.1385   -5.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   32  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   29                                                            
CONECT    3    4   10                                                       
CONECT    4    3   13                                                       
CONECT    5   10   16                                                       
CONECT    6   11   14                                                       
CONECT    7   11   15                                                       
CONECT    8   12   17                                                       
CONECT    9    1   18   30                                                  
CONECT   10    3    5   21                                                  
CONECT   11    6    7   23                                                  
CONECT   12    8   14   15                                                  
CONECT   13    4   16   24                                                  
CONECT   14    6   12   25                                                  
CONECT   15    7   12   31                                                  
CONECT   16    5   13   29                                                  
CONECT   17    8   21   32                                                  
CONECT   18    9   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   22   28                                                  
CONECT   21   10   17   31                                                  
CONECT   22   20   30   32                                                  
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    2   16                                                       
CONECT   30    9   22                                                       
CONECT   31   15   21                                                       
CONECT   32   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0038091
HETATM    1  C1  UNL     1      -4.870  -2.832  -2.122  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.920  -2.331  -3.026  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.783  -1.650  -2.625  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.476  -1.402  -1.308  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.321  -0.712  -0.916  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.093  -0.496   0.499  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.022  -0.944   1.364  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -1.973  -0.835   2.636  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.982  -1.329   3.451  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.891  -1.191   4.816  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.897  -1.683   5.634  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.815  -0.571   5.371  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.803  -0.073   4.582  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.310   0.564   5.097  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.903  -0.216   3.223  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.078   0.263   2.410  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.003   0.129   1.032  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.987   0.613   0.235  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.155   1.278   0.520  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.254   2.538  -0.071  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.115   2.560  -1.421  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.601   3.936  -1.904  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.917   1.544  -2.174  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.051   2.111  -2.788  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.333   0.359  -1.398  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.594  -0.124  -1.828  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.422   0.537   0.072  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.610  -0.629   0.748  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.513  -0.298  -1.916  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.783  -0.526  -3.264  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.917  -1.201  -3.598  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.230  -1.454  -4.923  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.564  -3.802  -1.667  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.087  -2.060  -1.372  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.803  -3.062  -2.707  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.157  -1.756  -0.547  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.844  -1.825   3.009  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.786  -2.645   5.950  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.684  -0.430   6.450  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.428   0.692   6.088  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.921   0.749   2.865  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.231   1.464   1.617  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.028   2.543  -1.674  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.023   3.847  -2.935  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.825   4.698  -1.808  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.461   4.193  -1.252  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.275   1.198  -3.033  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.881   1.667  -2.517  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.643  -0.515  -1.587  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.702  -1.080  -1.555  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.260   1.246   0.298  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.363  -0.626   1.388  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.381   0.235  -1.724  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.114  -0.181  -4.045  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.618  -1.138  -5.653  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   16
CONECT   16   17   17   41
CONECT   17   18
CONECT   18   19
CONECT   19   20   27   42
CONECT   20   21
CONECT   21   22   23   43
CONECT   22   44   45   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   31   31   54
CONECT   31   32
CONECT   32   55
END

HMDB0038091
     RDKit          3D
Peonidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.8696   -2.8317   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -2.3306   -3.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.6505   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.4019   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.7122   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.4963    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.9441    1.3638 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9731   -0.8348    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.3290    3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.1908    4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -1.6831    5.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.5710    5.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.0735    4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    0.5638    5.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -0.2160    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.2626    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.1290    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.6133    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.2784    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    2.5379   -0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    2.5599   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    3.9357   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    1.5444   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.1113   -2.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.3588   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1243   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.5372    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.6294    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.2978   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.5262   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.2009   -3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.4539   -4.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -3.8017   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.0600   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -3.0618   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.7556   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -1.8254    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -2.6455    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.4299    6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.6924    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.7489    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.4644    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.5432   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.8472   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    4.6975   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    4.1927   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.1984   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.6667   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.5149   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.0797   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.2464    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.6257    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.2348   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.1808   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.1385   -5.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃O₁₀

Average Molecular Weight

447.412

Monoisotopic Molecular Weight

447.129121956

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

CAS Registry Number

72551-79-2

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C22H22O10/c1-9-18(26)19(27)20(28)22(30-9)32-17-8-12-14(25)6-11(23)7-15(12)31-21(17)10-3-4-13(24)16(5-10)29-2/h3-9,18-20,22,26-28H,1-2H3,(H2-,23,24,25)/p+1

InChI Key

CLAWMDIRFKUSBX-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038091)
Cytoplasm (HMDB: HMDB0038091)

Cytoplasm (HMDB: HMDB0038091)
Extracellular (HMDB: HMDB0038091)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038091)

Source

Exogenous

Food

Food (HMDB: HMDB0038091)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038091)
Fabaceae (HMDB: HMDB0038091)

Not Available

Nutrient (HMDB: HMDB0038091)

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
Water Solubility	0.3 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.2 m³·mol⁻¹	ChemAxon
Polarizability	43.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.649	30932474
DeepCCS	[M-H]-	190.254	30932474
DeepCCS	[M-2H]-	223.569	30932474
DeepCCS	[M+Na]+	198.617	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	202.7	32859911
AllCCS	[M+NH4]+	207.4	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	204.3	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-rhamnoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	6191.5	Standard polar	33892256
Peonidin 3-rhamnoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	4205.5	Standard non polar	33892256
Peonidin 3-rhamnoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	4243.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-rhamnoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4108.5	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4118.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4090.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4101.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	4128.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	4134.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3980.5	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3883.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3885.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3958.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3927.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3931.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	3933.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3992.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3992.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3950.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3980.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3933.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3939.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3947.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3967.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3812.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3869.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3790.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3766.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3777.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3760.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3774.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3872.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3756.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3760.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3756.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3831.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3745.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3770.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3821.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3830.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3763.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3821.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3877.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3885.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3750.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3848.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3720.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3715.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3731.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3720.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3699.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3729.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3706.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3752.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3759.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3741.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3741.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3747.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3727.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3721.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3709.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3693.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3747.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3727.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3707.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,6TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3704.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4386.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4419.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4396.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4403.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	4394.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	4408.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4512.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4435.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4423.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4470.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4459.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4451.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O	4482.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4501.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4511.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4472.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4499.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4488.2	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4476.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4475.9	Semi standard non polar	33892256
Peonidin 3-rhamnoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4500.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4562.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4547.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4552.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4500.5	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4502.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4493.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4494.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4550.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4522.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4487.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4481.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4564.1	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4503.5	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4527.4	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4556.8	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4495.0	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4524.3	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4554.7	Semi standard non polar	33892256
Peonidin 3-rhamnoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4564.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9102300000-cfd56b5b0371b4cbb979	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-052b-9200018000-62ea5d33d1af719412bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 10V, Positive-QTOF	splash10-0002-0100900000-5c8e0a004b363ea110a2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 20V, Positive-QTOF	splash10-0002-1500900000-1b88de85905dbce2a261	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 40V, Positive-QTOF	splash10-000j-9611000000-480b077ff0ed83ba9c98	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 10V, Negative-QTOF	splash10-0002-2200900000-792cc1f82fe9ae271218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 20V, Negative-QTOF	splash10-0002-5500900000-a898412fa1044e60a281	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 40V, Negative-QTOF	splash10-0a4l-9200000000-0d04e303788fac2358a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 10V, Positive-QTOF	splash10-0f6t-0006900000-f83464080e51efd5938f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 20V, Positive-QTOF	splash10-0udi-0019200000-e0de16de1376aef615da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rhamnoside 40V, Positive-QTOF	splash10-0079-0191000000-ed4c2dc23e635ee9b279	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017311

KNApSAcK ID

C00006682

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

131752296

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Peonidin 3-rhamnoside (HMDB0038091)

MOL for HMDB0038091 (Peonidin 3-rhamnoside)

3D MOL for HMDB0038091 (Peonidin 3-rhamnoside)

3D SDF for HMDB0038091 (Peonidin 3-rhamnoside)

3D-SDF for HMDB0038091 (Peonidin 3-rhamnoside)

PDB for HMDB0038091 (Peonidin 3-rhamnoside)

3D PDB for HMDB0038091 (Peonidin 3-rhamnoside)

SMILES for HMDB0038091 (Peonidin 3-rhamnoside)

INCHI for HMDB0038091 (Peonidin 3-rhamnoside)

Structure for HMDB0038091 (Peonidin 3-rhamnoside)

3D Structure for HMDB0038091 (Peonidin 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra