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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:28:04 UTC

Update Date

2021-09-24 03:28:04 UTC

HMDB ID

HMDB0303638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3-arabinoside

Description

Malvidin 3-arabinoside 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. Malvidin 3-arabinoside is found, on average, in the highest concentration within a few different foods, such as highbush blueberries (Vaccinium corymbosum), bilberries (Vaccinium myrtillus), and lowbush blueberries (Vaccinium angustifolium). Malvidin 3-arabinoside has also been detected, but not quantified in, several different foods, such as red raspberries (Rubus idaeus), lingonberries (Vaccinium vitis-idaea), rubus (blackberry, raspberry), strawberries (Fragaria X ananassa), and american cranberries (Vaccinium macrocarpon). This could make malvidin 3-arabinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Malvidin 3-arabinoside.

Structure

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

  Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
    0.7150   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3824   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -1.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1670   -1.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 29  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0303638
     RDKit          3D
Malvidin 3-arabinoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.4773    3.2306    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.0200    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2215    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.5034    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.6821    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.0125    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.9831    1.6990 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5641    2.3900    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.4070    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    3.8432    3.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.8565    4.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    3.2637    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.2475    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    1.6873    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.8122    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.8108    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3794    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.6104   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.2654   -1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4168   -1.4984   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.6485   -2.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9823   -2.4391   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -1.4841   -3.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -3.1144   -1.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0811   -4.4534   -1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -2.6834   -0.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4218   -2.5924    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4509   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.7878   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.9379   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -2.8260   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0459   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.2223   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    4.0993    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.2503    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    3.3354    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4043    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.8771    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    4.5550    5.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.6029    3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.0190    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.3166    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7562   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4079   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.0249   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.3918   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.9667   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -2.4623   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -4.5590   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -3.2537   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.0071    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -1.1565   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -3.0510   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.3962   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -3.8171   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.4082   -0.6140 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
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
    0.7150   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3824   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -1.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1670   -1.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 29  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0303638

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1

> <INCHI_KEY>
WNKBGLOGIZOFFU-PBVWOCPUSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18764102749314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8384999999999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4212633198912155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928090395653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
121.24049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303638
     RDKit          3D
Malvidin 3-arabinoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.4773    3.2306    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.0200    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2215    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.5034    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.6821    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.0125    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.9831    1.6990 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5641    2.3900    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.4070    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    3.8432    3.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.8565    4.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    3.2637    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.2475    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    1.6873    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.8122    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.8108    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3794    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.6104   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.2654   -1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4168   -1.4984   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.6485   -2.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9823   -2.4391   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -1.4841   -3.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -3.1144   -1.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0811   -4.4534   -1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -2.6834   -0.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4218   -2.5924    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4509   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.7878   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.9379   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -2.8260   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0459   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.2223   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    4.0993    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.2503    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    3.3354    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4043    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.8771    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    4.5550    5.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.6029    3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.0190    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.3166    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7562   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4079   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.0249   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.3918   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.9667   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -2.4623   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -4.5590   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -3.2537   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.0071    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -1.1565   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -3.0510   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.3962   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -3.8171   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.4082   -0.6140 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
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.335  -1.330   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   6.369   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   5.600   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   4.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335   3.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335   1.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   1.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.336   4.060   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001  -2.870   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -1.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.333  -0.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.333   0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   1.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.666   0.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.666  -0.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.332  -1.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.980   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.332   1.750   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -6.668   1.750   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.336   0.980   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   1.750   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.089  -3.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.565  -5.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.105  -5.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.580  -3.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.335  -2.870   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.045  -3.299   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.010  -6.486   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.340  -6.486   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.286  -7.892   0.000  0.00  0.00           O+0
CONECT    1   19   29                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    1   18   20                                                  
CONECT   20    6   19   21                                                  
CONECT   21   16   20                                                       
CONECT   22   14                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25   26   29                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29    1   28   25                                                  
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0303638
HETATM    1  C1  UNL     1       5.477   3.231   1.168  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.335   2.020   0.521  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.304   1.222   0.213  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.008   1.503   0.579  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.926   0.682   0.265  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.613   1.012   0.774  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.517   1.983   1.699  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -0.564   2.390   2.251  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.528   3.407   3.216  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.684   3.843   3.821  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.665   4.856   4.788  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.880   3.264   3.463  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.911   2.247   2.497  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.152   1.687   2.161  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.772   1.812   1.895  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.731   0.811   0.947  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.540   0.379   0.358  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.507  -0.610  -0.583  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.563  -1.265  -1.138  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.417  -1.498  -2.503  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.064  -2.649  -2.855  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.982  -2.439  -4.048  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.917  -1.484  -3.691  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.802  -3.114  -1.634  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.081  -4.453  -1.608  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.809  -2.683  -0.554  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.422  -2.592   0.676  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.204  -0.451  -0.447  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.517  -0.788  -0.850  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.783  -1.938  -1.568  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.756  -2.826  -1.927  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.547   0.046  -0.518  1.00  0.00           C  
HETATM   33  O11 UNL     1       5.837  -0.222  -0.875  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.405   4.099   0.474  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.518   3.250   1.591  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.799   3.335   2.020  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.761   2.404   1.148  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.398   3.877   3.513  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.549   4.555   5.760  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.787   3.603   3.941  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.148   1.019   1.410  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.614   0.317   0.634  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.520  -0.756  -0.920  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.283  -3.408  -3.156  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.305  -2.025  -4.847  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.414  -3.392  -4.340  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.729  -1.967  -3.361  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.694  -2.462  -1.501  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.037  -4.559  -1.335  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.878  -3.254  -0.565  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.224  -2.007   0.551  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.466  -1.156  -0.735  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.047  -3.051  -1.107  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.170  -2.396  -2.787  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.186  -3.817  -2.268  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.598   0.408  -0.614  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   28   28
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   16
CONECT   16   17   17   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   26   43
CONECT   20   21
CONECT   21   22   24   44
CONECT   22   23   45   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   53   54   55
CONECT   32   33
CONECT   33   56
END

HMDB0303638
     RDKit          3D
Malvidin 3-arabinoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.4773    3.2306    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.0200    0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2215    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    1.5034    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.6821    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.0125    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.9831    1.6990 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5641    2.3900    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.4070    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    3.8432    3.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.8565    4.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    3.2637    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.2475    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    1.6873    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.8122    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.8108    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3794    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.6104   -0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.2654   -1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4168   -1.4984   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.6485   -2.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9823   -2.4391   -4.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -1.4841   -3.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -3.1144   -1.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0811   -4.4534   -1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -2.6834   -0.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4218   -2.5924    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4509   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.7878   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.9379   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -2.8260   -1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0459   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.2223   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    4.0993    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.2503    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    3.3354    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4043    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    3.8771    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    4.5550    5.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    3.6029    3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.0190    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.3166    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.7562   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4079   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -2.0249   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.3918   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.9667   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -2.4623   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -4.5590   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -3.2537   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.0071    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -1.1565   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -3.0510   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.3962   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -3.8171   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.4082   -0.6140 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
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 26 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃O₁₁

Average Molecular Weight

463.4114

Monoisotopic Molecular Weight

463.124036578

IUPAC Name

3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1

InChI Key

WNKBGLOGIZOFFU-PBVWOCPUSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303638)

Food

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black crowberry (FooDB: FOOD00075)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Canada blueberry (FooDB: FOOD00211)
Summer grape (FooDB: FOOD00227)
Rabbiteye blueberry (FooDB: FOOD00898)

Drupe

Sweet cherry (FooDB: FOOD00145)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.71	ALOGPS
logP	0.84	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.24 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.707	32859911
AllCCS	[M+H-H2O]+	204.331	32859911
AllCCS	[M+Na]+	209.514	32859911
AllCCS	[M+NH4]+	208.89	32859911
AllCCS	[M-H]-	207.091	32859911
AllCCS	[M+Na-2H]-	207.639	32859911
AllCCS	[M+HCOO]-	208.395	32859911
DeepCCS	[M+H]+	198.724	30932474
DeepCCS	[M-H]-	196.867	30932474
DeepCCS	[M-2H]-	230.108	30932474
DeepCCS	[M+Na]+	204.33	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 10V, Positive-QTOF	splash10-03di-0100900000-e48342e5c0bac076c15e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 20V, Positive-QTOF	splash10-03di-1300900000-e46b220de8efe1725b16	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 40V, Positive-QTOF	splash10-015a-9602000000-5da6fe45cec48869eb6b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 10V, Negative-QTOF	splash10-03di-1100900000-2845f6a7a2a86c49b9d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 20V, Negative-QTOF	splash10-03e9-2600900000-a4d1269bef86cb49b60a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-arabinoside 40V, Negative-QTOF	splash10-0f7p-7901000000-7d0acaa607a6361b9c02	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017210

KNApSAcK ID

Not Available

Chemspider ID

30780112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010086

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Malvidin 3-arabinoside (HMDB0303638)

MOL for HMDB0303638 (Malvidin 3-arabinoside)

3D MOL for HMDB0303638 (Malvidin 3-arabinoside)

3D SDF for HMDB0303638 (Malvidin 3-arabinoside)

3D-SDF for HMDB0303638 (Malvidin 3-arabinoside)

PDB for HMDB0303638 (Malvidin 3-arabinoside)

3D PDB for HMDB0303638 (Malvidin 3-arabinoside)

SMILES for HMDB0303638 (Malvidin 3-arabinoside)

INCHI for HMDB0303638 (Malvidin 3-arabinoside)

Structure for HMDB0303638 (Malvidin 3-arabinoside)

3D Structure for HMDB0303638 (Malvidin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra