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Showing metabocard for Malvidin 3-rutinoside (HMDB0041595)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:20 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041595
Secondary Accession Numbers
  • HMDB41595
Metabolite Identification
Common NameMalvidin 3-rutinoside
DescriptionMalvidin 3-rutinoside 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 a small amount of articles have been published on Malvidin 3-rutinoside.
Structure
Data?1563863681
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041595 (Malvidin 3-rutinoside)


  Mrv1652307201900082D          

 45 49  0  0  0  0            999 V2000
    8.5737    3.3000    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
    5.7158   -4.1250    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
    4.2868   -2.4750    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    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
    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
    5.0013   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   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
    5.7158    4.9500    0.0000 O   0  0  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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
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 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
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 16  4  1  0  0  0  0
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 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
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 38 26  1  0  0  0  0
 39  2  1  0  0  0  0
 39 16  1  0  0  0  0
 40  3  1  0  0  0  0
 40 17  1  0  0  0  0
 41  9  1  0  0  0  0
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 43 27  1  0  0  0  0
 44 18  1  0  0  0  0
 44 29  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
M  CHG  1  43   1
M  END
Download

3D MOL for HMDB0041595 (Malvidin 3-rutinoside)

HMDB0041595
     RDKit          3D
Malvidin 3-rutinoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -0.7639   -3.3029   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -3.5899   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.6502   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.3322   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.3317   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    1.0648   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    1.8910   -0.2965 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4934    3.1420   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    3.8574   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141    5.2088    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    5.9147    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    5.8287    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    5.0725    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    5.7056    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0303   -1.1969    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8793   -0.0186   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.2596   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.9875   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3782   -0.6097   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -4.6127   -1.7436 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
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 30 32  1  0
 32 33  1  0
 21 34  1  0
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  5 40  2  0
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 42 43  1  0
 41 44  2  0
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 44  3  1  0
 17  6  1  0
 38 19  1  0
 15  8  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
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 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
 45 80  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0041595 (Malvidin 3-rutinoside)


  Mrv1652307201900082D          

 45 49  0  0  0  0            999 V2000
    8.5737    3.3000    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
    5.7158   -4.1250    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
    4.2868   -2.4750    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    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
    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
    5.0013   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    6.4302    4.5375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   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
    5.7158    4.9500    0.0000 O   0  0  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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 31 14  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39  2  1  0  0  0  0
 39 16  1  0  0  0  0
 40  3  1  0  0  0  0
 40 17  1  0  0  0  0
 41  9  1  0  0  0  0
 41 28  1  0  0  0  0
 42 10  1  0  0  0  0
 42 28  1  0  0  0  0
 43 15  2  0  0  0  0
 43 27  1  0  0  0  0
 44 18  1  0  0  0  0
 44 29  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
M  CHG  1  43   1
M  END
> <DATABASE_ID>
HMDB0041595

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1

> <INCHI_KEY>
YCDMGCUGMVVWAB-UHFFFAOYSA-O

> <FORMULA>
C29H35O16

> <MOLECULAR_WEIGHT>
639.582

> <EXACT_MASS>
639.191961467

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.11075141184108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.8650999999999996

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421256986316672

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38292745170219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
250.58999999999992

> <JCHEM_REFRACTIVITY>
158.07260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041595 (Malvidin 3-rutinoside)

HMDB0041595
     RDKit          3D
Malvidin 3-rutinoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -0.7639   -3.3029   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -3.5899   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.6502   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.3322   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.3317   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    1.0648   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    1.8910   -0.2965 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4934    3.1420   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    3.8574   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141    5.2088    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    5.9147    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    5.8287    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    5.0725    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    5.7056    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    3.7144    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    2.9286    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    1.5618   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    0.8075    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    1.1452    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    0.2215    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    0.8658    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.0405    2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.1969    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.5443    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -2.2676    2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   -2.2160    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -0.9522    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -2.3465   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -3.2947   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -2.6680   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -3.9712   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -2.5745    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -3.7811    1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.6282    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    1.8160    1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.0097   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8143   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.0765   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.0810   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -0.7266   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -2.0280   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353   -2.4129   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.4352   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -3.0022   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -4.3373   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.9018    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -4.2443   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -2.5937   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.1277   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    3.3889   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909    5.4656   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    6.8777    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    5.3237    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    3.3907    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    2.1452    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.7028    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    0.6404    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.0513    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -0.7783    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -3.0664    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -0.5168    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.1381    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.1858    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -1.3727   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339   -2.9770   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -2.0080   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -4.0740   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.2553    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -3.8083    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    2.7056    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    1.8589    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.0186   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.2596   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.9875   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.1528   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -0.0135   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430   -0.9366   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165   -1.8807   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782   -0.6097   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -4.6127   -1.7436 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 38 19  1  0
 15  8  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
 45 80  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0041595 (Malvidin 3-rutinoside)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      16.004   6.160   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   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       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   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      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   44  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   11   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   14                                                       
CONECT    7   12   15                                                       
CONECT    8   13   18                                                       
CONECT    9   19   41                                                       
CONECT   10    1   20   42                                                  
CONECT   11    4    5   27                                                  
CONECT   12    6    7   30                                                  
CONECT   13    8   14   15                                                  
CONECT   14    6   13   31                                                  
CONECT   15    7   13   43                                                  
CONECT   16    4   21   39                                                  
CONECT   17    5   21   40                                                  
CONECT   18    8   27   44                                                  
CONECT   19    9   22   45                                                  
CONECT   20   10   23   32                                                  
CONECT   21   16   17   33                                                  
CONECT   22   19   24   34                                                  
CONECT   23   20   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   28   37                                                  
CONECT   26   24   29   38                                                  
CONECT   27   11   18   43                                                  
CONECT   28   25   41   42                                                  
CONECT   29   26   44   45                                                  
CONECT   30   12                                                            
CONECT   31   14                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39    2   16                                                       
CONECT   40    3   17                                                       
CONECT   41    9   28                                                       
CONECT   42   10   28                                                       
CONECT   43   15   27                                                       
CONECT   44   18   29                                                       
CONECT   45   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END
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3D PDB for HMDB0041595 (Malvidin 3-rutinoside)

COMPND    HMDB0041595
HETATM    1  C1  UNL     1      -0.764  -3.303  -0.587  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.094  -3.590  -0.895  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.081  -2.650  -0.906  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.776  -1.332  -0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.690  -0.332  -0.589  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.469   1.065  -0.290  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.535   1.891  -0.296  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.493   3.142  -0.052  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.668   3.857  -0.097  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.614   5.209   0.169  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.822   5.915   0.117  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.443   5.829   0.467  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.273   5.073   0.503  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.092   5.706   0.806  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.275   3.714   0.244  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.132   2.929   0.270  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.229   1.562  -0.005  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.106   0.807   0.023  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.211   1.145   0.328  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.797   0.222   1.216  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.932   0.866   1.748  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.618   0.041   2.766  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.030  -1.197   2.504  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.928  -1.544   1.587  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.023  -2.268   2.129  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.100  -2.216   1.275  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.879  -0.952   1.571  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.778  -2.346  -0.170  1.00  0.00           C  
HETATM   29  O9  UNL     1       6.617  -3.295  -0.802  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.382  -2.668  -0.516  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.283  -3.971  -1.061  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.371  -2.575   0.573  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.314  -3.781   1.263  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.723   1.628   0.763  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.033   1.816   1.111  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.516   1.010  -0.596  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.189   1.814  -1.533  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.062   1.076  -0.954  1.00  0.00           C  
HETATM   39  O14 UNL     1       0.668  -0.081  -1.615  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.005  -0.727  -0.910  1.00  0.00           C  
HETATM   41  C27 UNL     1      -5.331  -2.028  -1.213  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.635  -2.413  -1.530  1.00  0.00           O  
HETATM   43  C28 UNL     1      -7.642  -1.435  -1.536  1.00  0.00           C  
HETATM   44  C29 UNL     1      -4.378  -3.002  -1.215  1.00  0.00           C  
HETATM   45  O16 UNL     1      -4.648  -4.337  -1.515  1.00  0.00           O  
HETATM   46  H1  UNL     1      -0.641  -2.902   0.451  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.153  -4.244  -0.648  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.328  -2.594  -1.286  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.748  -1.128  -0.370  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.618   3.389  -0.332  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.691   5.466  -0.102  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.423   6.878   0.671  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.179   5.324   0.873  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.194   3.391   0.499  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.252   2.145   0.759  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.414   1.703   2.386  1.00  0.00           H  
HETATM   57  H12 UNL     1       3.449   0.640   3.278  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.870  -0.051   3.637  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.407  -0.778   0.961  1.00  0.00           H  
HETATM   60  H15 UNL     1       6.778  -3.066   1.546  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.297  -0.517   0.635  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.618  -1.138   2.347  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.139  -0.186   1.949  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.056  -1.373  -0.664  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.534  -2.977  -0.831  1.00  0.00           H  
HETATM   66  H21 UNL     1       4.012  -2.008  -1.357  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.906  -4.074  -1.833  1.00  0.00           H  
HETATM   68  H23 UNL     1       2.387  -2.255   0.191  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.868  -3.808   2.058  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.318   2.706   0.662  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.666   1.859   0.346  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.879  -0.019  -0.643  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.287   1.260  -2.341  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.838   1.988  -1.570  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.125   0.153  -2.162  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.803  -0.014  -0.927  1.00  0.00           H  
HETATM   77  H32 UNL     1      -7.743  -0.937  -0.542  1.00  0.00           H  
HETATM   78  H33 UNL     1      -8.616  -1.881  -1.756  1.00  0.00           H  
HETATM   79  H34 UNL     1      -7.378  -0.610  -2.245  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.592  -4.613  -1.744  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   40   40
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   54
CONECT   17   18
CONECT   18   19
CONECT   19   20   38   55
CONECT   20   21
CONECT   21   22   34   56
CONECT   22   23   57   58
CONECT   23   24
CONECT   24   25   32   59
CONECT   25   26
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   38   72
CONECT   37   73
CONECT   38   39   74
CONECT   39   75
CONECT   40   41   76
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   77   78   79
CONECT   44   45
CONECT   45   80
END
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SMILES for HMDB0041595 (Malvidin 3-rutinoside)

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
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INCHI for HMDB0041595 (Malvidin 3-rutinoside)

InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+)HMDB
3-O-[a-L-Rhamnopyranosyl-(1->6)-b-D-glucopyranoside]HMDB
Chemical FormulaC29H35O16
Average Molecular Weight639.582
Monoisotopic Molecular Weight639.191961467
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium
Traditional Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium
CAS Registry Number39824-82-3
SMILES
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Identifier
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1
InChI KeyYCDMGCUGMVVWAB-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-3-O-glycosides
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzenetriol
  • Pyrogallol derivative
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP0.5ALOGPS
logP-0.87ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area250.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity158.07 m³·mol⁻¹ChemAxon
Polarizability62.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+225.96630932474
DeepCCS[M-H]-223.57130932474
DeepCCS[M-2H]-256.74930932474
DeepCCS[M+Na]+231.73130932474
AllCCS[M+H]+239.932859911
AllCCS[M+H-H2O]+238.932859911
AllCCS[M+NH4]+240.832859911
AllCCS[M+Na]+241.132859911
AllCCS[M-H]-235.432859911
AllCCS[M+Na-2H]-238.232859911
AllCCS[M+HCOO]-241.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Malvidin 3-rutinosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]16588.5Standard polar33892256
Malvidin 3-rutinosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]15329.1Standard non polar33892256
Malvidin 3-rutinosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]15811.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malvidin 3-rutinoside,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5497.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5525.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5496.4Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5520.6Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5530.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5522.8Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5548.3Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5564.2Semi standard non polar33892256
Malvidin 3-rutinoside,1TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5557.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5365.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5368.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5336.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5344.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5364.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5348.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5389.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5302.0Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5297.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5347.5Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5313.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5367.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5287.3Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5338.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5345.0Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5344.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5353.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5327.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5379.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5377.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5372.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5369.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5368.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5413.0Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5352.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5349.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5399.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5400.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5397.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5374.5Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5316.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5355.9Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5373.5Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5354.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5404.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5371.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5117.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5137.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5177.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5136.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5212.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5138.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5165.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5207.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5169.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5238.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5152.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5165.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5141.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5099.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5173.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5184.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5149.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5216.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5181.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5266.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5218.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5153.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5087.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5117.0Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5145.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5192.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5151.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5216.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5114.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5139.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #37COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5189.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #38COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5153.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #39COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5216.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5139.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #40COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5167.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #41COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5153.0Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #42COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5122.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #43COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5177.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5182.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #45COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5150.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #46COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5206.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #47COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5174.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #48COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5244.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #49COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5208.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5173.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #50COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5055.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #51COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5133.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #52COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5113.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #53COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5069.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #54COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5140.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #55COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5129.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #56COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5105.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #57COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5065.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #58COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5136.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #59COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5168.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C5134.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #60COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5131.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #61COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5192.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #62COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5116.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #63COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5188.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #64COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5148.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #65COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5107.5Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #66COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5164.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #67COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5119.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #68COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5190.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #69COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5157.0Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C5205.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #70COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5116.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #71COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5186.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #72COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5156.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #73COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5228.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #74COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5191.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #75COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O5158.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #76COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5157.4Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #77COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5230.9Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #78COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5158.6Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #79COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5233.1Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5167.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #80COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5275.2Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #81COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O5121.7Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #82COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5189.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #83COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O5194.3Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #84COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O5182.8Semi standard non polar33892256
Malvidin 3-rutinoside,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C5081.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5723.3Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5770.1Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5731.2Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5748.7Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5763.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5756.4Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5783.1Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5749.5Semi standard non polar33892256
Malvidin 3-rutinoside,1TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5764.5Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5779.5Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5766.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5730.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5735.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5765.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5757.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5794.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5716.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O5698.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5722.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5700.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5763.3Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5690.3Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5727.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5729.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O5709.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5717.9Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5706.6Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5751.3Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5780.0Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O5763.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5766.8Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5771.9Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5812.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5778.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #32COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O5763.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #33COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5796.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #34COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5801.7Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #35COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O5786.3Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5796.0Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5712.9Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5725.4Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5766.2Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5765.1Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5793.9Semi standard non polar33892256
Malvidin 3-rutinoside,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O5783.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9230217000-140a6ca7c00010744c032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-rutinoside GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 10V, Positive-QTOFsplash10-001i-0009102000-62d081ef139416f60fee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 20V, Positive-QTOFsplash10-001i-0009000000-d92c416280df159507bc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 40V, Positive-QTOFsplash10-06z9-1839000000-64a527358dbf88f969892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 10V, Positive-QTOFsplash10-001r-0005239000-77fda8af7df5e1b0e16b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 20V, Positive-QTOFsplash10-001i-0209302000-a74b4c62bbff2c98b5782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-rutinoside 40V, Positive-QTOFsplash10-014i-2319100000-53bf43fd0d5dfa2a64822021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID93
FooDB IDFDB021736
KNApSAcK IDC00006740
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977111
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1894191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .