MiMeDB: Showing metabocard for Astilbin (MMDBc0033595)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:55:05 UTC

Update Date

2024-04-30 20:13:29 UTC

Metabolite ID

MMDBc0033595

Metabolite Identification

Common Name

Astilbin

Description

Astilbin is found in alcoholic beverages. Astilbin is a constituent of Vitis vinifera (wine grape).Astilbin is a flavanonol, a type of flavonoid. It can be found in St John's wort (Hypericum perforatum, Clusiaceae, subfamily Hypericoideae, formerly often considered a full family Hypericaceae), in Dimorphandra mollis (Fava d'anta, Fabaceae), in the the leaves of Harungana madagascariensis (Hypericaceae), in the rhizome of Astilbe thunbergii, in the root of Astilbe odontophylla(Saxifragaceae) and in the rhizone of Smilax glabra (Chinaroot, Smilacaceae).

Structure

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

Dihydroquercetin 3-O-rhamnoside
  Mrv1652309281722592D          

 32 35  0  0  1  0            999 V2000
   -0.1786   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END

HMDB0033850
     RDKit          3D
Astilbin
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.4826   -0.6558   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.7695   -0.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6030   -1.2381    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.3323    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4402   -0.8100    0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.8561   -0.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0892   -2.3056   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -3.2279    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.5937   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -3.8492   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -4.9051   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -4.0190   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.9860   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -3.2167   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -1.7490   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -1.5136   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.2585   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.1706    0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6083    1.1897    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.4629    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.7291    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    3.7610    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    5.0501    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    3.5377    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    4.6237   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    2.2398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.9713    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7976    2.0654   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.8943    1.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8323    2.1086    1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    0.5871   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5410    0.6092    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.3867   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.7200   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.4241   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.4699   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.0780   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.4898   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -5.0378   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -5.0037   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -3.0512   -3.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -0.9226   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.8439    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.6536    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    2.9240    3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    5.2172    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    4.5029   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    2.1139   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    1.1210    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.7029    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0437    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.9287    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.3928   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.3193    0.2291 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
  7  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  1  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
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 18  6  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  4 37  1  6
  6 38  1  6
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END

Dihydroquercetin 3-O-rhamnoside
  Mrv1652309281722592D          

 32 35  0  0  1  0            999 V2000
   -0.1786   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033595

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1

> <INCHI_KEY>
ZROGCCBNZBKLEL-MPRHSVQHSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.85745817441533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0924585889999998

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.000676709656753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.741338554809933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.47849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astilbin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033850
     RDKit          3D
Astilbin
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.4826   -0.6558   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.7695   -0.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6030   -1.2381    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.3323    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4402   -0.8100    0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.8561   -0.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0892   -2.3056   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -3.2279    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.5937   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -3.8492   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -4.9051   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -4.0190   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.9860   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -3.2167   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -1.7490   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -1.5136   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.2585   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.1706    0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6083    1.1897    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.4629    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.7291    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    3.7610    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    5.0501    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    3.5377    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    4.6237   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    2.2398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.9713    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7976    2.0654   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.8943    1.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8323    2.1086    1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    0.5871   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5410    0.6092    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.3867   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.7200   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.4241   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.4699   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.0780   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.4898   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -5.0378   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -5.0037   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -3.0512   -3.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -0.9226   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.8439    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.6536    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    2.9240    3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    5.2172    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    4.5029   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    2.1139   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    1.1210    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.7029    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0437    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.9287    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.3928   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.3193    0.2291 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
  7  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  1  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
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 18  6  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  4 37  1  6
  6 38  1  6
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END

HEADER    PROTEIN                                 28-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Dihydroquercetin 3-O-rhamnoside                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.333  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.000  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.000  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.334  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.334  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.000  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.000  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.333   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.667  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.001   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.335  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.668   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.335  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.001  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.001  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.667  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.333  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.333  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.334   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.001   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.335  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.001   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.335   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.334   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.001  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.001  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.334  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.334  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19                                                       
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033850
HETATM    1  C1  UNL     1       3.483  -0.656  -1.980  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.760  -0.769  -0.472  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.603  -1.238   0.093  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.578  -0.332   0.190  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.440  -0.810   0.778  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.669  -0.856  -0.018  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.089  -2.306  -0.091  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.427  -3.228   0.389  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.347  -2.594  -0.769  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.616  -3.849  -1.260  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.750  -4.905  -1.159  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.855  -4.019  -1.893  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.749  -2.986  -2.015  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.979  -3.217  -2.661  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.437  -1.749  -1.509  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.226  -1.514  -0.870  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.916  -0.259  -0.360  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.886  -0.171   0.600  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.608   1.190   1.037  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.440   1.463   2.375  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.175   2.729   2.851  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.075   3.761   1.964  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.808   5.050   2.426  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.236   3.538   0.613  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.124   4.624  -0.239  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.505   2.240   0.154  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.953   0.971   0.830  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.798   2.065  -0.022  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.420   0.894   1.263  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.832   2.109   1.811  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.182   0.587  -0.019  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.541   0.609   0.233  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.091   0.387  -2.173  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.457  -0.720  -2.502  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.766  -1.424  -2.298  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.611  -1.470  -0.379  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.296  -0.078  -0.878  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.483  -0.490  -1.049  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.873  -5.038  -0.791  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.109  -5.004  -2.299  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.968  -3.051  -3.666  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.129  -0.923  -1.596  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.197  -0.844   1.454  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.518   0.654   3.074  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.046   2.924   3.904  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.690   5.217   3.414  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.236   4.503  -1.246  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.622   2.114  -0.900  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.372   1.121   1.754  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.512   2.703   0.202  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.542   0.044   1.934  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.651   1.929   2.315  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.974   1.393  -0.774  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.927  -0.319   0.229  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4
CONECT    4    5   27   37
CONECT    5    6
CONECT    6    7   18   38
CONECT    7    8    8    9
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
CONECT   18   19   43
CONECT   19   20   20   26
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   24
CONECT   23   46
CONECT   24   25   26   26
CONECT   25   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

HMDB0033850
     RDKit          3D
Astilbin
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.4826   -0.6558   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.7695   -0.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6030   -1.2381    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.3323    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4402   -0.8100    0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.8561   -0.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0892   -2.3056   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -3.2279    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.5937   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -3.8492   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -4.9051   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -4.0190   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.9860   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -3.2167   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -1.7490   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -1.5136   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.2585   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.1706    0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6083    1.1897    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.4629    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.7291    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    3.7610    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    5.0501    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    3.5377    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    4.6237   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    2.2398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.9713    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7976    2.0654   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.8943    1.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8323    2.1086    1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    0.5871   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5410    0.6092    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.3867   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.7200   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.4241   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.4699   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.0780   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.4898   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -5.0378   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -5.0037   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -3.0512   -3.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -0.9226   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.8439    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.6536    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    2.9240    3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    5.2172    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    4.5029   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    2.1139   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    1.1210    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.7029    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0437    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.9287    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.3928   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.3193    0.2291 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
  7  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  1  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
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 18  6  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  4 37  1  6
  6 38  1  6
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END

Synonyms

Value	Source
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one	ChEBI
(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	ChEBI
Dihydroquercetin-3-O-alpha-lrhap	ChEBI
(2R,3R)-3-[(6-Deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
(2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
Dihydroquercetin-3-O-a-lrhap	Generator
Dihydroquercetin-3-O-α-lrhap	Generator
(2R-cis)-Isomer OF astilbin	MeSH
(2S-cis)-Isomer OF astilbin	MeSH
3-0-alpha-1-Rhamnosyl-(2R,3R)-dihydroquercetin	MeSH
Isoastilbin	MeSH
Neoisoastilbin	MeSH

Molecular Formula

C₂₁H₂₂O₁₁

Average Mass

450.3928

Monoisotopic Mass

450.116211546

IUPAC Name

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

Traditional Name

astilbin

CAS Registry Number

29838-67-3

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:38200 )
3'-hydroxyflavanones (CHEBI:38200 )
alpha-L-rhamnoside (CHEBI:38200 )
flavanone glycoside (CHEBI:38200 )
tetrahydroxyflavanone (CHEBI:38200 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.64 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.09	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.6	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	3	ChemAxon
Refractivity	105.48 m³·mol⁻¹	ChemAxon
Polarizability	42.86 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-9202300000-af284319f9f7daef6563	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-9400018000-46752fa654776148b695	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udj-0931000000-d3051bed4ea8c591959b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udi-0941200000-7752c995c6f2cbdea0b4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0abi-4973000000-4834cf38b559208d69ef	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0339800000-cf9f21b3c745b539fb5d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0967100000-0aa725c6044e8b4d50e4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1921000000-a6239f11b462739244cc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-2316900000-d0ae694f24bb821e3490	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2938200000-836dd24906777ec601ff	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-3911000000-5af2480f5105a4d92d05	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-6ceaa319f9881ee204c6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0900800000-ebd5867b430004ca2015	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0591000000-2a8003bf40887330b9a0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-544f8fdc0eff0e723cdc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900400000-2e68a2d554ff6a2f382e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0920000000-1208f4cb8a69aece8038	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Pericarp	Vitis vinifera	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0033850

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Astilbin

METLIN ID

Not Available

PubChem Compound

119258

PDB ID

Not Available

ChEBI ID

38200

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Astilbin (MMDBc0033595)

MOL for #<Metabolite:0x00005634c2b58b30>

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Structure for #<Metabolite:0x00005634c2b58b30>

3D Structure for #<Metabolite:0x00005634c2b58b30>