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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:47:59 UTC

Update Date

2021-09-23 22:48:00 UTC

HMDB ID

HMDB0303036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-O-alpha-L-arabinoside

Description

Cyanidin 3-o-alpha-l-arabinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-alpha-l-arabinoside can be found in cocoa bean and highbush blueberry, which makes cyanidin 3-o-alpha-l-arabinoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241220382D          

 30 33  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -3.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2989   -3.5220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0440   -2.7374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -4.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 26  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0303036
     RDKit          3D
Cyanidin 3-O-alpha-L-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.6489   -3.4018    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.0158    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.5145    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9974   -1.2503    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.6106    1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4038    0.0247    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.6656    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.7468    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    2.5213    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    3.5550    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    3.8672    2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    4.3477    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    4.0240   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    4.7483   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    2.9996   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.2249   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.2509   -1.5560 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1652    0.4682   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5728   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.4326   -3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3847   -4.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.5551   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.5021   -4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -2.7355   -2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8872   -2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.7288   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2212    1.6330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4361    0.5166    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.7624    2.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0253   -0.1217    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -3.4357    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.1901    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -3.5702    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.2999    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -1.4314    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.9358    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    3.3789    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    5.1524    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    5.5104   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.7545   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.4800   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.2439   -5.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.3546   -4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -4.6136   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.9607   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.1172    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.0787   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.4177    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5606    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  6
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   1
M  END


  Mrv0541 02241220382D          

 30 33  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -3.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2989   -3.5220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0440   -2.7374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -4.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 26  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0303036

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20+/m0/s1

> <INCHI_KEY>
SBBFXSBQYRSIPP-PNYFIKQUSA-O

> <FORMULA>
C20H19O10

> <MOLECULAR_WEIGHT>
419.3589

> <EXACT_MASS>
419.097821828

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52131717036622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0594999999999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457962066012987

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
173.21

> <JCHEM_REFRACTIVITY>
110.29499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303036
     RDKit          3D
Cyanidin 3-O-alpha-L-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.6489   -3.4018    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.0158    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.5145    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9974   -1.2503    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.6106    1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4038    0.0247    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.6656    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.7468    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    2.5213    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    3.5550    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    3.8672    2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    4.3477    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    4.0240   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    4.7483   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    2.9996   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.2249   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.2509   -1.5560 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1652    0.4682   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5728   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.4326   -3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3847   -4.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.5551   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.5021   -4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -2.7355   -2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8872   -2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.7288   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2212    1.6330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4361    0.5166    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.7624    2.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0253   -0.1217    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -3.4357    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.1901    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -3.5702    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.2999    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -1.4314    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.9358    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    3.3789    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    5.1524    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    5.5104   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.7545   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.4800   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.2439   -5.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.3546   -4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -4.6136   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.9607   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.1172    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.0787   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.4177    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5606    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  6
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   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  C   UNK     0     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.307  -5.110   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.831  -6.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.291  -6.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.815  -5.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.061  -4.205   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.351  -4.634   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.386  -7.820   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.736  -7.820   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.110  -9.227   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20    4                                                            
CONECT   21   22   25                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   21   26                                                  
CONECT   26    9   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0303036
HETATM    1  O1  UNL     1       2.649  -3.402   1.784  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.415  -3.016   3.100  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.100  -1.515   3.145  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.997  -1.250   2.397  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.377  -0.611   1.204  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.404   0.025   0.651  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.581   0.666   0.089  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.134   1.747   0.863  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.157   2.521   0.414  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.682   3.555   1.156  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.202   3.867   2.401  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.738   4.348   0.680  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.210   4.024  -0.572  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.258   4.748  -1.141  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.696   3.000  -1.316  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.655   2.225  -0.835  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.173   1.251  -1.556  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -1.165   0.468  -1.140  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.738  -0.573  -2.056  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.030  -0.433  -3.425  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.720  -1.385  -4.351  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.094  -2.555  -3.979  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.204  -3.502  -4.964  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.209  -2.735  -2.653  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.839  -3.887  -2.210  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.125  -1.729  -1.715  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.600   0.221   1.633  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.436   0.517   0.586  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.246  -0.762   2.583  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.025  -0.122   3.554  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.631  -3.436   1.652  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.294  -3.190   3.733  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.547  -3.570   3.508  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.970  -1.300   4.233  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.866  -1.431   0.580  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.705   1.936   1.836  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.462   3.379   2.837  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.141   5.152   1.264  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.681   5.510  -0.652  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.081   2.754  -2.311  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.523   0.480  -3.739  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.958  -1.244  -5.390  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.649  -4.355  -4.746  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.091  -4.614  -2.826  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.094  -1.961  -0.708  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.329   1.117   2.186  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.362  -0.079  -0.192  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.965  -1.418   2.026  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.608   0.561   3.134  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3   32   33
CONECT    3    4   29   34
CONECT    4    5
CONECT    5    6   27   35
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   36
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   37
CONECT   12   13   13   38
CONECT   13   14   15
CONECT   14   39
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   23   43
CONECT   24   25   26   26
CONECT   25   44
CONECT   26   45
CONECT   27   28   29   46
CONECT   28   47
CONECT   29   30   48
CONECT   30   49
END

HMDB0303036
     RDKit          3D
Cyanidin 3-O-alpha-L-arabinoside
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.6489   -3.4018    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.0158    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.5145    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9974   -1.2503    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.6106    1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4038    0.0247    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.6656    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.7468    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    2.5213    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    3.5550    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    3.8672    2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    4.3477    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    4.0240   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    4.7483   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    2.9996   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.2249   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.2509   -1.5560 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1652    0.4682   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5728   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.4326   -3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.3847   -4.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.5551   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.5021   -4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -2.7355   -2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8872   -2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.7288   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2212    1.6330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4361    0.5166    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.7624    2.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0253   -0.1217    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -3.4357    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.1901    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -3.5702    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.2999    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -1.4314    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.9358    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    3.3789    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    5.1524    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    5.5104   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.7545   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.4800   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.2439   -5.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.3546   -4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -4.6136   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.9607   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.1172    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.0787   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.4177    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5606    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  5 35  1  6
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  6
 30 49  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-a-L-arabinoside	Generator
Cyanidin 3-O-α-L-arabinoside	Generator

Chemical Formula

C₂₀H₁₉O₁₀

Average Molecular Weight

419.3589

Monoisotopic Molecular Weight

419.097821828

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20+/m0/s1

InChI Key

SBBFXSBQYRSIPP-PNYFIKQUSA-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
5-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Fruit

Berry

Highbush blueberry (FooDB: FOOD00191)

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	1.45	ALOGPS
logP	1.06	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	173.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.3 m³·mol⁻¹	ChemAxon
Polarizability	40.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	196.75	32859911
AllCCS	[M+H-H2O]+	194.084	32859911
AllCCS	[M+Na]+	199.909	32859911
AllCCS	[M+NH4]+	199.206	32859911
AllCCS	[M-H]-	195.341	32859911
AllCCS	[M+Na-2H]-	195.359	32859911
AllCCS	[M+HCOO]-	195.532	32859911
DeepCCS	[M+H]+	189.519	30932474
DeepCCS	[M-H]-	187.124	30932474
DeepCCS	[M-2H]-	220.22	30932474
DeepCCS	[M+Na]+	195.432	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 - Cyanidin 3-O-alpha-L-arabinoside 10V, Positive-QTOF	splash10-00di-0100900000-3041b66e8d6681bd3472	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-alpha-L-arabinoside 20V, Positive-QTOF	splash10-014i-1503900000-bc4d12f32cf1fbcf3849	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-alpha-L-arabinoside 40V, Positive-QTOF	splash10-015a-9811000000-07dbd49948dfe40c532d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-alpha-L-arabinoside 10V, Negative-QTOF	splash10-014i-1100900000-d33ab909b74980c6c8b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-alpha-L-arabinoside 20V, Negative-QTOF	splash10-014i-2700900000-08d40f3ce0497d9ba4f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-alpha-L-arabinoside 40V, Negative-QTOF	splash10-0f7o-8910000000-f8bf46d87b7b44cfdeb2	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

FDB007413

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cyanidin 3-O-alpha-L-arabinoside (HMDB0303036)

MOL for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

3D MOL for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

3D SDF for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

3D-SDF for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

PDB for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

3D PDB for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

SMILES for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

INCHI for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

Structure for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

3D Structure for HMDB0303036 (Cyanidin 3-O-alpha-L-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra