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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:41:51 UTC

Update Date

2021-09-23 03:41:52 UTC

HMDB ID

HMDB0301924

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aromadendrin 3-galactoside

Description

Aromadendrin 3-galactoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Aromadendrin 3-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Aromadendrin 3-galactoside can be found in common buckwheat, which makes aromadendrin 3-galactoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212172D          

 32 35  0  0  0  0            999 V2000
   -4.1839    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.4179    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0301924
     RDKit          3D
Aromadendrin 3-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2899   -1.7197    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.6354    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.5807    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.7914    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -4.1029    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -4.6689    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -4.3267    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -5.1945    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -3.1005    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2019    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.9758   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.0394    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.2522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    2.4888    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.6624   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.6161   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    4.7581   -2.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3880   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.2235   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.5859    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.3345    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.4025    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607   -0.0302    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.1212   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6196   -0.9171    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.2876    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    1.2350   -0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1593    1.6166   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.2737   -0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1142    2.5879    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.7836   -0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4144    1.7975   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -4.9555    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -5.6286    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -5.1454    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -2.8043   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.2064    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.6156    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    4.6302   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    5.6932   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.3521   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.2523   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0443   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.2887   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -0.6948   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.8865    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.1413   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0650    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.2927   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.2349   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.1834   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.5572    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.4980   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.9189   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  2  1  0
 31 22  1  0
 10  3  1  0
 19 13  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
M  END

  Mrv0541 02241212172D          

 32 35  0  0  0  0            999 V2000
   -4.1839    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.4179    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301924

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1

> <INCHI_KEY>
VWBWQPAZMNABMR-NOVPTQFRSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.346240830506886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.34911394400000034

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.44185385054135

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.80424141204014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083713221519

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.04129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301924
     RDKit          3D
Aromadendrin 3-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2899   -1.7197    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.6354    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.5807    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.7914    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -4.1029    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -4.6689    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -4.3267    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -5.1945    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -3.1005    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2019    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.9758   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.0394    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.2522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    2.4888    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.6624   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.6161   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    4.7581   -2.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3880   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.2235   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.5859    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.3345    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.4025    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607   -0.0302    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.1212   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6196   -0.9171    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.2876    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    1.2350   -0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1593    1.6166   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.2737   -0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1142    2.5879    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.7836   -0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4144    1.7975   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -4.9555    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -5.6286    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -5.1454    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -2.8043   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.2064    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.6156    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    4.6302   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    5.6932   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.3521   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.2523   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0443   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.2887   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -0.6948   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.8865    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.1413   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0650    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.2927   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.2349   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.1834   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.5572    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.4980   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.9189   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  2  1  0
 31 22  1  0
 10  3  1  0
 19 13  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
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      -7.810   2.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.144   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.144   0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.810  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.476   0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.476   2.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.143   2.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.143  -0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.809   0.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.809   2.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.477   2.860   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.810  -1.760   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.143  -1.760   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.475   2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.142   5.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.475   4.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142   2.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.192   2.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.192   4.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.526   5.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.809  -2.530   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.809  -4.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.475  -4.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.142  -4.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.142  -2.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.475  -1.760   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.475  -0.220   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.192  -1.760   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.192  -4.840   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.475  -6.380   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.143  -4.840   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.143  -6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10   27                                                  
CONECT   10    7    9   14                                                  
CONECT   11    2                                                            
CONECT   12    4                                                            
CONECT   13    8                                                            
CONECT   14   10   16   17                                                  
CONECT   15   16   19                                                       
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0301924
HETATM    1  O1  UNL     1      -0.290  -1.720   2.659  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.943  -1.635   1.596  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.005  -2.581   1.295  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.083  -3.791   1.946  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.127  -4.103   2.903  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.104  -4.669   1.639  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.037  -4.327   0.683  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.070  -5.195   0.360  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.949  -3.100   0.030  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.935  -2.202   0.320  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.838  -0.976  -0.326  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.042   0.039   0.277  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.982   1.252  -0.521  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.127   2.489   0.062  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.074   3.662  -0.687  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.872   3.616  -2.042  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.811   4.758  -2.833  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.725   2.388  -2.639  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.781   1.223  -1.881  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.692  -0.586   0.576  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.244   0.335   0.972  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.278   0.403   0.075  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.461  -0.030   0.720  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.489  -0.121  -0.195  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.620  -0.917   0.412  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.090  -0.288   1.577  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.928   1.235  -0.674  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.159   1.617  -0.211  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.917   2.274  -0.174  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.114   2.588   1.145  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.519   1.784  -0.485  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.414   1.797  -1.894  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.108  -4.956   3.422  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.199  -5.629   2.128  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.953  -5.145   0.864  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.674  -2.804  -0.730  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.518   0.206   1.287  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.291   2.616   1.137  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.188   4.630  -0.226  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.906   5.693  -2.494  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.566   2.352  -3.713  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.664   0.252  -2.357  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.357  -1.044  -0.397  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.170  -0.289  -0.796  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.118  -0.695  -1.069  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.192  -1.887   0.743  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.412  -1.141  -0.303  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.280  -0.065   2.103  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.922   1.293  -1.779  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.929   1.235  -0.690  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.088   3.183  -0.784  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.032   3.557   1.277  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.783   2.498  -0.108  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.753   0.919  -2.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   33
CONECT    6    7    7   34
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12
CONECT   12   13   20   37
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   18
CONECT   17   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   22
CONECT   22   23   31   44
CONECT   23   24
CONECT   24   25   27   45
CONECT   25   26   46   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

HMDB0301924
     RDKit          3D
Aromadendrin 3-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.2899   -1.7197    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.6354    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.5807    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.7914    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -4.1029    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -4.6689    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -4.3267    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -5.1945    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -3.1005    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2019    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.9758   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.0394    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.2522   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    2.4888    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.6624   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.6161   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    4.7581   -2.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3880   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.2235   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.5859    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.3345    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.4025    0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607   -0.0302    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.1212   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6196   -0.9171    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.2876    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    1.2350   -0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1593    1.6166   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.2737   -0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1142    2.5879    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.7836   -0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4144    1.7975   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -4.9555    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -5.6286    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529   -5.1454    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -2.8043   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.2064    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.6156    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    4.6302   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    5.6932   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.3521   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.2523   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0443   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.2887   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -0.6948   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.8865    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.1413   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0650    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.2927   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.2349   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.1834   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.5572    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.4980   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.9189   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  2  1  0
 31 22  1  0
 10  3  1  0
 19 13  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.3928

Monoisotopic Molecular Weight

450.116211546

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1

InChI Key

VWBWQPAZMNABMR-NOVPTQFRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Flavan
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301924)

Food

Cereal and cereal product

Cereal

Common buckwheat (FooDB: FOOD00079)

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	-0.08	ALOGPS
logP	0.35	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.04 m³·mol⁻¹	ChemAxon
Polarizability	42.35 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]+	204.123	32859911
AllCCS	[M+H-H2O]+	201.748	32859911
AllCCS	[M+Na]+	206.928	32859911
AllCCS	[M+NH4]+	206.305	32859911
AllCCS	[M-H]-	200.273	32859911
AllCCS	[M+Na-2H]-	200.683	32859911
AllCCS	[M+HCOO]-	201.287	32859911
DeepCCS	[M+H]+	193.553	30932474
DeepCCS	[M-H]-	191.157	30932474
DeepCCS	[M-2H]-	224.359	30932474
DeepCCS	[M+Na]+	199.465	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 - Aromadendrin 3-galactoside 10V, Positive-QTOF	splash10-0f79-0290600000-264647a31b4f9404e1fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Positive-QTOF	splash10-0079-0590100000-32ef00f6d8d51b808ff1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Positive-QTOF	splash10-0kmr-2940000000-b723a40d32b818645aef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Negative-QTOF	splash10-000b-2351900000-0c54615c95208602089b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Negative-QTOF	splash10-000i-2690200000-7127378986bc381ec207	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Negative-QTOF	splash10-000l-5940000000-1fab804edfce3a55bf55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Positive-QTOF	splash10-0udi-0000900000-544f8fdc0eff0e723cdc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Positive-QTOF	splash10-0udi-0900400000-2e68a2d554ff6a2f382e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Positive-QTOF	splash10-0udi-0920000000-1208f4cb8a69aece8038	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Negative-QTOF	splash10-0002-0000900000-6ceaa319f9881ee204c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Negative-QTOF	splash10-0f6t-0900800000-ebd5867b430004ca2015	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Negative-QTOF	splash10-0002-0591000000-2a8003bf40887330b9a0	2021-10-21	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

FDB001630

KNApSAcK ID

Not Available

Chemspider ID

59696207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24868400

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 Aromadendrin 3-galactoside (HMDB0301924)

MOL for HMDB0301924 (Aromadendrin 3-galactoside)

3D MOL for HMDB0301924 (Aromadendrin 3-galactoside)

3D SDF for HMDB0301924 (Aromadendrin 3-galactoside)

3D-SDF for HMDB0301924 (Aromadendrin 3-galactoside)

PDB for HMDB0301924 (Aromadendrin 3-galactoside)

3D PDB for HMDB0301924 (Aromadendrin 3-galactoside)

SMILES for HMDB0301924 (Aromadendrin 3-galactoside)

INCHI for HMDB0301924 (Aromadendrin 3-galactoside)

Structure for HMDB0301924 (Aromadendrin 3-galactoside)

3D Structure for HMDB0301924 (Aromadendrin 3-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra