NP-MRD: Showing NP-Card for Peonidin-3-O-glucoside chloride (NP0138633)

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Record Information

Version

2.0

Created at

2022-06-29 17:38:33 UTC

Updated at

2022-06-29 17:38:33 UTC

NP-MRD ID

NP0138633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peonidin-3-O-glucoside chloride

Description

6906-39-4 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. Based on a literature review very few articles have been published on 6906-39-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219382D          

 34 36  0  0  1  0            999 V2000
   -3.3775    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.5000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6238    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -2.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5196   -2.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2341   -2.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2341   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.0000    0.0000 Cl  0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  CHG  2  10   1  34  -1
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.0167   -4.0532    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -3.8166   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -2.5700   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.5598   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.3328   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.8058   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    1.9466   -1.8822 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1714    3.0201   -1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    4.1662   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    5.3145   -2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    6.4682   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    5.3389   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.1967   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.1598   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    3.0650   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.9342   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    0.7973   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -0.3306    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.5006    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8505   -1.5484    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -1.4101    1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1037   -2.3843    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -2.1707   -0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.5955    2.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2561   -1.3148    3.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -0.7102    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7331   -0.9986    4.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.9320    2.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4120   -0.2422    2.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.1355   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.1121   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -2.3542   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -3.3726   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -2.1033   -3.5450    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -5.1429    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -3.7642   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.7737   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    4.1386   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    7.1757   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    6.2036   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    4.9972   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.9716    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.3517    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.3813    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -2.2372    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -3.4337    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -1.5174   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.6513    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -2.1846    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.3541    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -0.6522    5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -2.0151    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.7268    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.8189   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.9568   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -4.2513   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 32  2  0
 32 33  1  0
 32 31  1  0
 31 30  2  0
 30  5  1  0
  5  4  2  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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  4  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 57  1  0
 31 56  1  0
 30 55  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  1
 21 45  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  6
 25 50  1  0
 26 51  1  1
 27 52  1  0
 28 53  1  6
 29 54  1  0
M  CHG  2   7   1  34  -1
M  END


  Mrv1652306292219382D          

 34 36  0  0  1  0            999 V2000
   -3.3775    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.5000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6238    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -2.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5196   -2.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2341   -2.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2341   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.0000    0.0000 Cl  0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  CHG  2  10   1  34  -1
M  END
> <DATABASE_ID>
NP0138633

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1

> <INCHI_KEY>
VDTNZDSOEFSAIZ-VXZFYHBOSA-N

> <FORMULA>
C22H23ClO11

> <MOLECULAR_WEIGHT>
498.87

> <EXACT_MASS>
498.0928893

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00010650052748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538794373972953

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.44

> <JCHEM_REFRACTIVITY>
120.73979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.305   2.800   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.971   2.030   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.637   2.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.637   4.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.304   5.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.970   4.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.970   2.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.304   2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.364   2.030   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.697   2.800   0.000  0.00  0.00           O+1
HETATM   11  C   UNK     0       3.031   2.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.365   2.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.698   2.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.698   0.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.365  -0.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.031   0.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.697  -0.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.364   0.490   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.970  -0.280   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.970  -1.820   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.364  -2.590   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.364  -4.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.970  -4.900   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.304  -4.130   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.304  -2.590   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.637  -4.900   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.637  -6.440   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.970  -6.440   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.697  -4.900   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.697  -1.820   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.365  -1.820   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.032   2.800   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.971   5.110   0.000  0.00  0.00           O+0
HETATM   34 Cl   UNK     0      11.432   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   15                                                            
CONECT   32   13                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
Peonidin 3-glucoside	MeSH
Peonidin-3-O-glucoside	MeSH

Chemical Formula

C₂₂H₂₃ClO₁₁

Average Mass

498.8700 Da

Monoisotopic Mass

498.09289 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

6906-39-4

SMILES

[Cl-].COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1

InChI Key

VDTNZDSOEFSAIZ-VXZFYHBOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic zwitterion
Organic salt
Organic chloride salt
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00006681

Chemspider ID

21170719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Peonidin-3-O-glucoside

METLIN ID

Not Available

PubChem Compound

14311152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peonidin-3-O-glucoside chloride (NP0138633)

MOL for NP0138633 (Peonidin-3-O-glucoside chloride)

3D MOL for NP0138633 (Peonidin-3-O-glucoside chloride)

3D SDF for NP0138633 (Peonidin-3-O-glucoside chloride)

3D-SDF for NP0138633 (Peonidin-3-O-glucoside chloride)

PDB for NP0138633 (Peonidin-3-O-glucoside chloride)

3D PDB for NP0138633 (Peonidin-3-O-glucoside chloride)

SMILES for NP0138633 (Peonidin-3-O-glucoside chloride)

INCHI for NP0138633 (Peonidin-3-O-glucoside chloride)

Structure for NP0138633 (Peonidin-3-O-glucoside chloride)

3D Structure for NP0138633 (Peonidin-3-O-glucoside chloride)