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Showing metabocard for Malvidin 3-galactoside (HMDB0038010)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:17:17 UTC
Update Date2022-03-07 02:55:36 UTC
HMDB IDHMDB0038010
Secondary Accession Numbers
  • HMDB38010
Metabolite Identification
Common NameMalvidin 3-galactoside
DescriptionMalvidin 3-galactoside is found in american cranberry. Malvidin 3-galactoside is isolated from many plant species including Vaccinium myrtillus (bilberry) and Vaccinium corymbosum (blueberry) Malvidin (Mv) is an anthocyanidin. As a primary plant pigment, its glycosides are highly abundant in nature. It is primarily responsible for the color of red wine, Vitis vinifera being one of its sources. It is also one of the anthocyanidins responsible for the blue pigment found in the Primula polyanthus plant. Malvidin is an anthocyanin. Anthocyanins are pigments that give color red to red grape (Vitis vinifera) varieties, and blood oranges (Citrus sinensis (L.) Osbeck). (PMID: 15563216 , 17425943 ); Anthocyanins have potentially chemopreventive activity, apart from its antioxidant activity. (PMID: 16080535 ); Numerous classes of grape anthocyanins are transferred to the wine and confer taste and color to the beverage. (PMID: 15954164 ); Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406 ).
Structure
Data?1563863126
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038010 (Malvidin 3-galactoside)


  Mrv0541 05061310102D          

 35 38  0  0  0  0            999 V2000
    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
    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
    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
    3.5724    2.0625    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
    4.2868    0.8250    0.0000 C   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
    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
    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
    2.8579    2.4750    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
    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
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
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 18 15  1  0  0  0  0
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 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  CHG  1  33   1
M  END
Download

3D MOL for HMDB0038010 (Malvidin 3-galactoside)

HMDB0038010
     RDKit          3D
Malvidin 3-galactoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.8702   -0.8119    2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -1.8405    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.6984    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -0.5354    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -0.3902    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.8770    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    1.8343    1.5326 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4229    3.0195    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    3.9592    2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3105    4.6101    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    4.9728    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    3.3478    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0236    1.1193    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.1791   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.2548   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.6789   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7701   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -2.9631   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -4.0127   -1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2369   -0.8335   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6147    1.2208   -2.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2153    4.4420    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    2.6147    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.2225   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7044   -3.3037    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -2.7822    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -4.1303   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9785    0.7123   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  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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  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
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 30 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 35 60  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0038010 (Malvidin 3-galactoside)


  Mrv0541 05061310102D          

 35 38  0  0  0  0            999 V2000
    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
    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
    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
    3.5724    2.0625    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
    4.2868    0.8250    0.0000 C   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
    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
    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
    2.8579    2.4750    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
    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
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
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 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 21  1  0  0  0  0
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 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
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 31  1  1  0  0  0  0
 31 14  1  0  0  0  0
 32  2  1  0  0  0  0
 32 15  1  0  0  0  0
 33 13  2  0  0  0  0
 33 22  1  0  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
HMDB0038010

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1

> <INCHI_KEY>
PXUQTDZNOHRWLI-UHFFFAOYSA-O

> <FORMULA>
C23H25O12

> <MOLECULAR_WEIGHT>
493.4374

> <EXACT_MASS>
493.134601264

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61803186809446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.16599999999999837

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421262411832434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
191.66999999999996

> <JCHEM_REFRACTIVITY>
127.20299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oenin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038010 (Malvidin 3-galactoside)

HMDB0038010
     RDKit          3D
Malvidin 3-galactoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.8702   -0.8119    2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -1.8405    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.6984    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -0.5354    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -0.3902    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.8770    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    1.8343    1.5326 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4229    3.0195    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    3.9592    2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    5.2194    2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    6.1805    3.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    5.5495    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    4.6101    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    4.9728    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    3.3478    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    2.3975    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    1.1193    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.1791   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.2548   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.6789   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7701   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -2.9631   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -4.0127   -1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -1.3646   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.8335   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.2436   -2.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.5810   -4.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.0025   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.2208   -2.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.4854    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -2.6813   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -3.7688   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -3.7811   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -2.7754    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -3.9428    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    0.0305    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -0.5011    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -1.1282    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.2983    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.6962    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    6.8583    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    6.5412    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    4.4420    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    2.6147    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.2225   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -2.0982   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.3037    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -2.7822    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -4.1303   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.2060   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -0.5116   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.7123   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -1.2459   -4.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.7374   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    1.0669   -3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   -1.4764   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -4.5725   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -2.8141   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -3.8293   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -4.7266   -0.1268 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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 34  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 35 60  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0038010 (Malvidin 3-galactoside)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   34  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   12                                                       
CONECT    6   10   13                                                       
CONECT    7   11   16                                                       
CONECT    8   17   24                                                       
CONECT    9    3    4   22                                                  
CONECT   10    5    6   25                                                  
CONECT   11    7   12   13                                                  
CONECT   12    5   11   26                                                  
CONECT   13    6   11   33                                                  
CONECT   14    3   18   31                                                  
CONECT   15    4   18   32                                                  
CONECT   16    7   22   34                                                  
CONECT   17    8   19   35                                                  
CONECT   18   14   15   27                                                  
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   23   30                                                  
CONECT   22    9   16   33                                                  
CONECT   23   21   34   35                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31    1   14                                                       
CONECT   32    2   15                                                       
CONECT   33   13   22                                                       
CONECT   34   16   23                                                       
CONECT   35   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END
Download

3D PDB for HMDB0038010 (Malvidin 3-galactoside)

COMPND    HMDB0038010
HETATM    1  C1  UNL     1      -5.870  -0.812   2.394  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.209  -1.840   1.681  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.950  -1.698   1.141  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.213  -0.535   1.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.932  -0.390   0.697  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.233   0.877   0.858  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.885   1.834   1.533  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -1.423   3.019   1.773  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.177   3.959   2.489  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.684   5.219   2.744  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.375   6.181   3.438  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.416   5.549   2.277  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.310   4.610   1.575  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.561   4.973   1.129  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.166   3.348   1.311  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.547   2.397   0.611  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.024   1.119   0.363  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.733   0.179  -0.332  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.993   0.255  -0.892  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.796  -0.679  -0.195  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.079  -1.770  -0.976  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.545  -2.963  -0.170  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.806  -4.013  -1.062  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.080  -1.365  -2.021  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.237  -0.833  -1.459  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.421  -0.244  -2.833  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.451  -0.581  -4.192  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.007  -0.003  -2.384  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.615   1.221  -2.978  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.451  -1.485   0.043  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.158  -2.681  -0.088  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.623  -3.769  -0.763  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.365  -3.781  -1.362  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.411  -2.775   0.468  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.145  -3.943   0.361  1.00  0.00           O  
HETATM   36  H1  UNL     1      -6.004   0.031   1.717  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.272  -0.501   3.284  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.857  -1.128   2.768  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.664   0.298   1.783  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.168   3.696   2.852  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.999   6.858   3.016  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.025   6.541   2.476  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.215   4.442   0.618  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.518   2.615   0.240  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.518   1.223  -0.763  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.158  -2.098  -1.498  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.704  -3.304   0.475  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.462  -2.782   0.398  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.018  -4.130  -1.652  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.379  -2.206  -2.678  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.133  -0.512  -0.549  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.979   0.712  -2.732  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.195  -1.246  -4.298  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.280  -0.737  -2.724  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.262   1.067  -3.891  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.496  -1.476  -0.405  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.334  -4.572  -2.139  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.247  -2.814  -1.927  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.485  -3.829  -0.668  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.760  -4.727  -0.127  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   30   30
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   42
CONECT   13   14   15   15
CONECT   14   43
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   45
CONECT   20   21
CONECT   21   22   24   46
CONECT   22   23   47   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   28   52
CONECT   27   53
CONECT   28   29   54
CONECT   29   55
CONECT   30   31   56
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   57   58   59
CONECT   34   35
CONECT   35   60
END
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SMILES for HMDB0038010 (Malvidin 3-galactoside)

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
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INCHI for HMDB0038010 (Malvidin 3-galactoside)

InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Malvidin 3-O-beta-D-galactopyranosideHMDB
PrimulinHMDB
UliginosinHMDB
Malvidin 3-galactoside, chloride, (D)-isomerMeSH
Malvidin 3-galactosideMeSH
Chemical FormulaC23H25O12
Average Molecular Weight493.4374
Monoisotopic Molecular Weight493.134601264
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Nameoenin
CAS Registry Number30113-37-2
SMILES
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Identifier
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
InChI KeyPXUQTDZNOHRWLI-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
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • Methoxyphenol
  • M-dimethoxybenzene
  • 1-benzopyran
  • Dimethoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Ether
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP0.59ALOGPS
logP0.17ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.2 m³·mol⁻¹ChemAxon
Polarizability47.62 ųChemAxon
Number of Rings4ChemAxon
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]+203.85330932474
DeepCCS[M-H]-201.45830932474
DeepCCS[M-2H]-234.56930932474
DeepCCS[M+Na]+209.9630932474
AllCCS[M+H]+213.232859911
AllCCS[M+H-H2O]+211.132859911
AllCCS[M+NH4]+215.232859911
AllCCS[M+Na]+215.732859911
AllCCS[M-H]-212.432859911
AllCCS[M+Na-2H]-213.332859911
AllCCS[M+HCOO]-214.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Malvidin 3-galactosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]16305.7Standard polar33892256
Malvidin 3-galactosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]14517.1Standard non polar33892256
Malvidin 3-galactosideCOC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]14694.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malvidin 3-galactoside,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4447.6Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4496.1Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4494.3Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4482.1Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4504.6Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4511.9Semi standard non polar33892256
Malvidin 3-galactoside,1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4528.1Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4299.0Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4289.6Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4328.9Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4253.6Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4266.3Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4273.7Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4285.6Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4210.9Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4219.5Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4297.6Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4262.9Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4297.7Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4278.0Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4251.5Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4293.7Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4292.9Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4265.1Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4304.9Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4281.8Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4295.8Semi standard non polar33892256
Malvidin 3-galactoside,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4307.4Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4085.4Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4168.3Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4132.8Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4176.8Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4153.1Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4175.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4167.7Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4064.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4104.6Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4059.9Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4117.2Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4106.9Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4100.4Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4053.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4119.2Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4156.3Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4228.2Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4171.9Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O4071.6Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4075.1Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4094.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4067.0Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4113.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4089.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4183.7Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4045.8Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4091.5Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4085.8Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4066.2Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4066.7Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4126.3Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4092.7Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4101.0Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4052.0Semi standard non polar33892256
Malvidin 3-galactoside,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4113.6Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C3972.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4033.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4010.8Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3977.7Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4026.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4002.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4024.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4012.8Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4099.3Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4147.6Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4107.0Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C3992.5Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4114.2Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O3985.5Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O3987.3Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O3985.5Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O4013.8Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4056.7Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4021.3Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O3998.1Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O4044.3Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4008.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3971.9Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4151.0Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O3975.0Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O3989.7Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4023.7Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4008.0Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O3977.9Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3989.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C4041.1Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4007.4Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4049.8Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C4026.3Semi standard non polar33892256
Malvidin 3-galactoside,4TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4043.8Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C3945.5Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4014.8Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3972.5Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4007.6Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3978.3Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3988.3Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4104.4Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O3965.8Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O3994.1Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O3966.0Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4027.9Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3950.2Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O4005.4Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O3950.0Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3952.1Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3931.8Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3951.7Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C3932.0Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C3998.5Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4034.7Semi standard non polar33892256
Malvidin 3-galactoside,5TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C4007.0Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4742.3Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4791.9Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4800.3Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4783.6Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4810.3Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4765.5Semi standard non polar33892256
Malvidin 3-galactoside,1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4791.4Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4835.7Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4804.0Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4832.4Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4791.1Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4777.0Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4784.5Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4820.6Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4764.2Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4750.5Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4828.5Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4800.4Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4811.1Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4785.2Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O4818.1Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4803.6Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4790.5Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4775.0Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4798.6Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4803.3Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4787.0Semi standard non polar33892256
Malvidin 3-galactoside,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4816.2Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4890.4Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4849.1Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4832.6Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4859.2Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4811.9Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4842.3Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4842.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O4840.1Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4825.2Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4819.5Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4830.7Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4859.8Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4808.5Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4799.1Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4817.6Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4835.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4894.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4853.1Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O4858.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4805.9Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4824.2Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #29COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4783.8Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4856.8Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #30COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4805.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #31COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4850.8Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O4839.9Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4836.6Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #34COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4814.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #35COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O4847.0Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4830.7Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4860.3Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4836.7Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4835.5Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4805.2Semi standard non polar33892256
Malvidin 3-galactoside,3TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C4839.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-galactoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9201700000-5f224aacce0b77a002862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-galactoside GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-9300028000-6ce1f0efa7ecad1c13952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-galactoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-galactoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 10V, Positive-QTOFsplash10-0006-0100900000-033710abfed082d2d3702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 20V, Positive-QTOFsplash10-0006-1300900000-e69b0ff159f5593107232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 40V, Positive-QTOFsplash10-0002-8902100000-743f1ed57444e7ba81c82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 10V, Negative-QTOFsplash10-0006-2300900000-395bbc23a2b9330368ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 20V, Negative-QTOFsplash10-0006-6700900000-535b30c2ac9d26860dd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 40V, Negative-QTOFsplash10-0596-9300000000-0d5daf968ba28401b21c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 10V, Positive-QTOFsplash10-001l-0005900000-76424194529c1604a3b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 20V, Positive-QTOFsplash10-001i-1009500000-103645b5940ac4228fb62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-galactoside 40V, Positive-QTOFsplash10-02ai-3039200000-e1c3b9411cfeaed0326d2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 54 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 54 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017212
KNApSAcK IDC00006734
Chemspider ID2806159
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPrimulin (anthocyanin)
METLIN IDNot Available
PubChem Compound3568969
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lo Piero AR, Puglisi I, Rapisarda P, Petrone G: Anthocyanins accumulation and related gene expression in red orange fruit induced by low temperature storage. J Agric Food Chem. 2005 Nov 16;53(23):9083-8. [PubMed:16277406 ]
  2. Hillebrand S, Schwarz M, Winterhalter P: Characterization of anthocyanins and pyranoanthocyanins from blood orange [Citrus sinensis (L.) Osbeck] juice. J Agric Food Chem. 2004 Dec 1;52(24):7331-8. [PubMed:15563216 ]
  3. Bovell-Benjamin AC: Sweet potato: a review of its past, present, and future role in human nutrition. Adv Food Nutr Res. 2007;52:1-59. [PubMed:17425943 ]
  4. Fimognari C, Berti F, Nusse M, Cantelli-Fortii G, Hrelia P: In vitro anticancer activity of cyanidin-3-O-beta-glucopyranoside: effects on transformed and non-transformed T lymphocytes. Anticancer Res. 2005 Jul-Aug;25(4):2837-40. [PubMed:16080535 ]
  5. Flamini R: Some advances in the knowledge of grape, wine and distillates chemistry as achieved by mass spectrometry. J Mass Spectrom. 2005 Jun;40(6):705-13. [PubMed:15954164 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Malvidin 3-galactoside → (6-carboxy-3,4,5-trihydroxyoxan-2-yl)[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-7-ylidene]oxidaniumdetails
Malvidin 3-galactoside → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dimethoxyphenyl}-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-yliumdetails
Enzyme Details
2. Cytosolic beta-glucosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Glycosidase probably involved in the intestinal absorption and metabolism of dietary flavonoid glycosides. Able to hydrolyze a broad variety of glycosides including phytoestrogens, flavonols, flavones, flavanones and cyanogens. Possesses beta-glycosylceramidase activity and may be involved in a nonlysosomal catabolic pathway of glycosylceramide.
Gene Name:
GBA3
Uniprot ID:
Q9H227
Molecular weight:
Not Available
Reactions
Malvidin 3-galactoside → 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-yliumdetails
Enzyme Details
3. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
Malvidin 3-galactoside → {[6-({2-[3,5-dimethoxy-4-(sulfooxy)phenyl]-7-hydroxy-5-oxo-5H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidaniumdetails