Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:28:43 UTC

Update Date

2021-09-24 11:28:43 UTC

HMDB ID

HMDB0304661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-O-arabinoside

Description

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium.

Structure

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


  Mrv1652301212022263D          

 32 35  0  0  0  0            999 V2000
   -3.6493    2.0389    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    3.3500    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.6082    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -4.6288   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -2.6392   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.7790   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.4438   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.6182    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -4.0007   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.5507   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    4.3385    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -3.9151   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    3.9523    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.9062   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.3814    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.2573   -0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1828   -0.4854    0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6539    0.5970    1.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    0.3195    1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625    0.1980    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.0112    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0396    0.6982   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -4.7417   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    5.6774    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -4.6018   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.8936    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.4468    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    1.8667    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -0.7383    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6188   -0.1708 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2684    0.3906    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5608   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
 16  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  1  0  0  0
 20 30  2  0  0  0  0
 21 31  1  1  0  0  0
 21 32  1  0  0  0  0
M  CHG  1  30   1
M  END

HMDB0304661
     RDKit          3D
Cyanidin 3-O-arabinoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.7709    0.8502    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    1.0403    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.0803    0.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3551    0.2506    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4231   -0.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2860    0.0829   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -0.5304   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.8956    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -2.5121    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -3.8615    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -4.6648    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -4.4649    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.6479    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -4.2107    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.3008    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.7023    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.4303    0.2893 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.0426    0.2191    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.6555   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    2.2330   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.5730   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.4119   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    5.7710   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    3.8604   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    4.6331   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.4958   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.1565   -1.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618   -1.3658   -2.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.5204   -1.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3141    1.8634   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -0.2590   -0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5718    0.0741   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    1.5975    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.1746    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.0037    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -0.9940    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.5139   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.4713    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -5.6421    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -5.5113    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -5.1731    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.7113    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.6417    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    4.0094   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.1683   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    4.3080   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    2.1117   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.4438   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -2.1367   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.4097   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.2758   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.3275   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.6915   -0.8381 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 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  5 37  1  1
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  6
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  6
 32 53  1  0
M  CHG  1  17   1
M  END


  Mrv1652301212022263D          

 32 35  0  0  0  0            999 V2000
   -3.6493    2.0389    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    3.3500    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.6082    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -4.6288   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -2.6392   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.7790   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.4438   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.6182    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -4.0007   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.5507   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    4.3385    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -3.9151   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    3.9523    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.9062   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.3814    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.2573   -0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1828   -0.4854    0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6539    0.5970    1.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    0.3195    1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625    0.1980    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.0112    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0396    0.6982   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -4.7417   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    5.6774    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -4.6018   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.8936    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.4468    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    1.8667    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -0.7383    2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6188   -0.1708 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2684    0.3906    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5608   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
 16  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  1  0  0  0
 20 30  2  0  0  0  0
 21 31  1  1  0  0  0
 21 32  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
HMDB0304661

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1

> <INCHI_KEY>
RKWHWFONKJEUEF-KKKDIUQISA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.387

> <EXACT_MASS>
449.107837916

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09975943239674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304661
     RDKit          3D
Cyanidin 3-O-arabinoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.7709    0.8502    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    1.0403    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.0803    0.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3551    0.2506    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4231   -0.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2860    0.0829   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -0.5304   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.8956    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -2.5121    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -3.8615    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -4.6648    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -4.4649    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.6479    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -4.2107    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.3008    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.7023    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.4303    0.2893 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.0426    0.2191    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.6555   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    2.2330   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.5730   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.4119   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    5.7710   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    3.8604   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    4.6331   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.4958   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.1565   -1.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618   -1.3658   -2.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.5204   -1.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3141    1.8634   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -0.2590   -0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5718    0.0741   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    1.5975    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.1746    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.0037    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -0.9940    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.5139   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.4713    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -5.6421    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -5.5113    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -5.1731    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.7113    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.6417    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    4.0094   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.1683   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    4.3080   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    2.1117   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.4438   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -2.1367   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.4097   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.2758   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.3275   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.6915   -0.8381 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 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  5 37  1  1
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  6
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  6
 32 53  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0      -3.649   2.039   0.074  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.037   3.350   0.181  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.416   2.608   0.397  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.852  -4.629  -0.606  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.127  -2.639  -0.522  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.668  -1.779  -0.025  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.558   0.444  -1.556  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.303   1.618   0.180  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.073  -4.001  -0.674  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.777  -2.551  -0.242  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.113   4.338   0.402  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.692  -3.915  -0.390  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.794   3.952   0.509  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.987  -1.906  -0.307  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.825  -0.381   0.119  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.525  -0.257  -0.680  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.183  -0.485   0.678  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.654   0.597   1.594  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.182   0.320   1.808  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.063   0.198   0.044  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.578  -0.011   0.438  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.040   0.698  -2.805  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.250  -4.742  -0.895  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.438   5.677   0.520  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.496  -4.602  -0.332  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.782   4.894   0.735  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.572  -0.447   0.582  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.827   1.867   1.068  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.066  -0.738   2.684  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.103  -0.619  -0.171  0.00  0.00           O+1
HETATM   31  O   UNK     0       0.268   0.391   0.334  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.405   0.561  -0.550  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    8   13                                                       
CONECT    4    9   12                                                       
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7   16   22                                                       
CONECT    8    1    3   20                                                  
CONECT    9    4    5   23                                                  
CONECT   10    6   12   14                                                  
CONECT   11    2   13   24                                                  
CONECT   12    4   10   25                                                  
CONECT   13    3   11   26                                                  
CONECT   14    5   10   30                                                  
CONECT   15    6   20   31                                                  
CONECT   16    7   17   32                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   21   29                                                  
CONECT   20    8   15   30                                                  
CONECT   21   19   31   32                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   14   20                                                       
CONECT   31   15   21                                                       
CONECT   32   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304661
HETATM    1  O1  UNL     1      -5.771   0.850   1.272  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.412   1.040   1.208  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.694  -0.080   0.463  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.355   0.251   0.483  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.584  -0.423  -0.448  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.286   0.083  -0.333  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.886  -0.530  -0.047  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.954  -1.896   0.195  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.130  -2.512   0.481  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.202  -3.861   0.721  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.054  -4.665   0.679  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.413  -4.465   1.011  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.541  -3.648   1.047  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.768  -4.211   1.333  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.468  -2.301   0.808  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.264  -1.702   0.520  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.168  -0.430   0.289  1.00  0.00           O1+
HETATM   18  C12 UNL     1       2.043   0.219   0.005  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.128   1.655  -0.225  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.399   2.233  -0.126  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.607   3.573  -0.321  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.563   4.412  -0.625  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.690   5.771  -0.836  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.310   3.860  -0.726  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.212   4.633  -1.027  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.106   2.496  -0.526  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.028  -0.157  -1.872  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.162  -1.366  -2.558  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.371   0.520  -1.903  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.314   1.863  -1.598  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.244  -0.259  -0.925  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.572   0.074  -1.041  1.00  0.00           O  
HETATM   33  H1  UNL     1      -6.263   1.597   0.811  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.002   1.175   2.208  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.211   2.004   0.656  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.830  -0.994   1.076  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.609  -1.514  -0.267  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.068  -2.471   0.155  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.073  -5.642   0.848  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.524  -5.511   1.206  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.929  -5.173   1.521  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.361  -1.711   0.846  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.267   1.642   0.108  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.587   4.009  -0.243  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.623   6.168  -0.759  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.721   4.308  -1.116  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.115   2.112  -0.615  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.294   0.444  -2.448  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.180  -2.137  -1.953  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.798   0.410  -2.914  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.436   2.276  -1.755  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.130  -1.328  -1.204  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.187  -0.692  -0.838  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3   34   35
CONECT    3    4   31   36
CONECT    4    5
CONECT    5    6   27   37
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   38
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   24
CONECT   23   45
CONECT   24   25   26   26
CONECT   25   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   31   50
CONECT   30   51
CONECT   31   32   52
CONECT   32   53
END

HMDB0304661
     RDKit          3D
Cyanidin 3-O-arabinoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.7709    0.8502    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    1.0403    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.0803    0.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3551    0.2506    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4231   -0.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2860    0.0829   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -0.5304   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.8956    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -2.5121    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -3.8615    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -4.6648    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -4.4649    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.6479    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -4.2107    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.3008    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.7023    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.4303    0.2893 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.0426    0.2191    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.6555   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    2.2330   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.5730   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.4119   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    5.7710   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    3.8604   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    4.6331   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.4958   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.1565   -1.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618   -1.3658   -2.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.5204   -1.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3141    1.8634   -1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -0.2590   -0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5718    0.0741   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    1.5975    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.1746    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.0037    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -0.9940    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.5139   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.4713    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -5.6421    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -5.5113    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -5.1731    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.7113    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.6417    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    4.0094   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.1683   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    4.3080   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    2.1117   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.4438   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -2.1367   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.4097   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.2758   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.3275   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.6915   -0.8381 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 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  5 37  1  1
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  6
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  6
 32 53  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁O₁₁

Average Molecular Weight

449.387

Monoisotopic Molecular Weight

449.107837916

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Apple (FooDB: FOOD00105)

Berry

Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	0.98	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	193.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.26 m³·mol⁻¹	ChemAxon
Polarizability	43.1 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	203.037	32859911
AllCCS	[M+H-H2O]+	200.611	32859911
AllCCS	[M+Na]+	205.903	32859911
AllCCS	[M+NH4]+	205.266	32859911
AllCCS	[M-H]-	200.828	32859911
AllCCS	[M+Na-2H]-	201.146	32859911
AllCCS	[M+HCOO]-	201.65	32859911
DeepCCS	[M+H]+	196.545	30932474
DeepCCS	[M-H]-	194.149	30932474
DeepCCS	[M-2H]-	227.381	30932474
DeepCCS	[M+Na]+	202.457	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-arabinoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4022.3	Semi standard non polar	33892256
Cyanidin 3-O-arabinoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4080.1	Standard non polar	33892256
Cyanidin 3-O-arabinoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	5216.6	Standard polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3857.1	Semi standard non polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4041.8	Standard non polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4942.5	Standard polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3957.3	Semi standard non polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4062.7	Standard non polar	33892256
Cyanidin 3-O-arabinoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4874.7	Standard polar	33892256
Cyanidin 3-O-arabinoside,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3864.7	Semi standard non polar	33892256
Cyanidin 3-O-arabinoside,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4009.8	Standard non polar	33892256
Cyanidin 3-O-arabinoside,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4680.7	Standard polar	33892256

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-arabinoside 10V, Positive-QTOF	splash10-0udi-0100900000-66702edb3ac17b9bcd2f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-arabinoside 20V, Positive-QTOF	splash10-0002-1300900000-733c7273cc2b516ea7fd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-arabinoside 40V, Positive-QTOF	splash10-01ot-6910000000-5dad4cb81406b2f0a241	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-arabinoside 10V, Negative-QTOF	splash10-0002-2300900000-5d1238580ea9280c8190	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-arabinoside 20V, Negative-QTOF	splash10-0002-6800900000-f91084c3d800ee4ef894	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-arabinoside 40V, Negative-QTOF	splash10-0596-9300000000-1ee778ebb732d2be0d87	2017-06-28	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

Not Available

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-arabinoside (HMDB0304661)

MOL for HMDB0304661 (Cyanidin 3-O-arabinoside)

3D MOL for HMDB0304661 (Cyanidin 3-O-arabinoside)

3D SDF for HMDB0304661 (Cyanidin 3-O-arabinoside)

3D-SDF for HMDB0304661 (Cyanidin 3-O-arabinoside)

PDB for HMDB0304661 (Cyanidin 3-O-arabinoside)

3D PDB for HMDB0304661 (Cyanidin 3-O-arabinoside)

SMILES for HMDB0304661 (Cyanidin 3-O-arabinoside)

INCHI for HMDB0304661 (Cyanidin 3-O-arabinoside)

Structure for HMDB0304661 (Cyanidin 3-O-arabinoside)

3D Structure for HMDB0304661 (Cyanidin 3-O-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra