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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:43:16 UTC

Update Date

2021-09-23 21:43:17 UTC

HMDB ID

HMDB0302913

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desoxyrhaponticin

Description

Desoxyrhaponticin is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Desoxyrhaponticin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Desoxyrhaponticin can be found in garden rhubarb, which makes desoxyrhaponticin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221482D          

 29 31  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
 13 29  1  0  0  0  0
M  END

HMDB0302913
     RDKit          3D
Desoxyrhaponticin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.5269    0.8683   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    0.2257   -1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.0102   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    0.3575   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.0970   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.5264    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.8237    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.5512    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.8644    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.4837    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.7370    3.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -2.3776    4.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.3938    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.7497    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4120    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.2168   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4376    1.4554   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    1.6525   -1.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1189    3.0199   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    3.3368   -1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    0.5959   -0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8197    0.8626   -1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.7217   -1.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4124   -1.7924   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -0.6446   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -0.2938   -2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -0.5139    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.8763    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -0.6359    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740    0.9444   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    1.8594   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694    0.2322   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.8469   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.3862   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.3221    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.0589   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.7731    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.8379    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.5800    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    0.4234   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.6250   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    3.0228    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.7956   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    3.6881   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.5711    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    1.2682   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -0.8773   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -2.4511   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.6851   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.0496   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.0197   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.3687    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9196    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  6
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END


  Mrv0541 02241221482D          

 29 31  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302913

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
MFMQRDLLSRLUJY-DXKBKAGUSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.4105

> <EXACT_MASS>
404.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88192292335406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2802168489999994

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2006645930605

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.326365382259594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
104.08219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302913
     RDKit          3D
Desoxyrhaponticin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.5269    0.8683   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    0.2257   -1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.0102   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    0.3575   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.0970   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.5264    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.8237    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.5512    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.8644    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.4837    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.7370    3.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -2.3776    4.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.3938    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.7497    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4120    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.2168   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4376    1.4554   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    1.6525   -1.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1189    3.0199   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    3.3368   -1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    0.5959   -0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8197    0.8626   -1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.7217   -1.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4124   -1.7924   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -0.6446   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -0.2938   -2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -0.5139    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.8763    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -0.6359    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740    0.9444   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    1.8594   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694    0.2322   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.8469   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.3862   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.3221    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.0589   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.7731    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.8379    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.5800    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    0.4234   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.6250   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    3.0228    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.7956   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    3.6881   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.5711    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    1.2682   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -0.8773   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -2.4511   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.6851   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.0496   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.0197   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.3687    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9196    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  6
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   13                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0302913
HETATM    1  C1  UNL     1       8.527   0.868  -2.360  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.434   0.226  -1.103  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.171  -0.010  -0.589  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.025   0.358  -1.258  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.767   0.097  -0.697  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.641  -0.526   0.524  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.365  -0.824   1.158  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.187  -0.551   0.676  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.916  -0.864   1.340  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.812  -1.484   2.553  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.439  -1.737   3.099  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.516  -2.378   4.352  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.602  -1.394   2.479  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.527  -0.750   1.220  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.713  -0.412   0.611  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.822   0.217  -0.611  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.438   1.455  -0.451  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.549   1.653  -1.223  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.119   3.020  -0.821  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.252   3.337  -1.535  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.591   0.596  -0.862  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.820   0.863  -1.441  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.026  -0.722  -1.375  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.412  -1.792  -0.589  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.555  -0.645  -1.623  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.222  -0.294  -2.928  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.282  -0.514   0.707  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.814  -0.876   1.157  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.071  -0.636   0.635  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.574   0.944  -2.713  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.043   1.859  -2.244  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.969   0.232  -3.088  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.094   0.847  -2.215  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.867   0.386  -1.223  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.393  -1.322   2.128  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.162  -0.059  -0.283  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.698  -1.773   3.080  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.527  -1.838   5.214  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.589  -1.580   2.884  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.838   0.423  -1.054  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.397   1.625  -2.301  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.248   3.023   0.272  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.346   3.796  -1.053  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.990   3.688  -0.978  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.627   0.571   0.241  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.449   1.268  -0.783  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.520  -0.877  -2.379  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.983  -2.451  -1.069  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.139  -1.685  -1.480  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.533  -1.050  -3.514  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.183  -0.020  -0.261  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.746  -1.369   2.120  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.979  -0.920   1.150  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   28
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   27
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14   39
CONECT   14   15   27   27
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
CONECT   27   51
CONECT   28   29   29   52
CONECT   29   53
END

HMDB0302913
     RDKit          3D
Desoxyrhaponticin
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.5269    0.8683   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    0.2257   -1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.0102   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    0.3575   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.0970   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.5264    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.8237    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.5512    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.8644    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.4837    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.7370    3.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -2.3776    4.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.3938    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.7497    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4120    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.2168   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4376    1.4554   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    1.6525   -1.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1189    3.0199   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    3.3368   -1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    0.5959   -0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8197    0.8626   -1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.7217   -1.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4124   -1.7924   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -0.6446   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2216   -0.2938   -2.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -0.5139    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.8763    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -0.6359    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740    0.9444   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    1.8594   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694    0.2322   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.8469   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.3862   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.3221    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.0589   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.7731    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.8379    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.5800    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    0.4234   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.6250   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    3.0228    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.7956   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    3.6881   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.5711    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    1.2682   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -0.8773   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -2.4511   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.6851   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.0496   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.0197   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -1.3687    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9196    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  6
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₈

Average Molecular Weight

404.4105

Monoisotopic Molecular Weight

404.147117744

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1

InChI Identifier

InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

InChI Key

MFMQRDLLSRLUJY-DXKBKAGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302913)

Food

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	1.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.08 m³·mol⁻¹	ChemAxon
Polarizability	41.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	198.98	32859911
AllCCS	[M+H-H2O]+	196.324	32859911
AllCCS	[M+Na]+	202.129	32859911
AllCCS	[M+NH4]+	201.428	32859911
AllCCS	[M-H]-	194.233	32859911
AllCCS	[M+Na-2H]-	194.731	32859911
AllCCS	[M+HCOO]-	195.43	32859911
DeepCCS	[M+H]+	194.021	30932474
DeepCCS	[M-H]-	191.839	30932474
DeepCCS	[M-2H]-	225.08	30932474
DeepCCS	[M+Na]+	200.592	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1898.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	119.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	429.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	413.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	241.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	839.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	436.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1158.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	181.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.2 seconds	40023050

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 - Desoxyrhaponticin 10V, Positive-QTOF	splash10-052f-0192300000-a9cad1a33982fc53dda4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 20V, Positive-QTOF	splash10-002f-0290000000-5928f06f661f6e909cc5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 40V, Positive-QTOF	splash10-01tc-2690000000-1f2bf64a40fe7e31bfba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 10V, Negative-QTOF	splash10-0udl-2282900000-44fa99f75211add1acfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 20V, Negative-QTOF	splash10-002f-1191000000-6dbf8ff49e27dd7a783d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 40V, Negative-QTOF	splash10-004l-2190000000-b5fbddb11567449075cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 10V, Positive-QTOF	splash10-0006-0090200000-afd4a2aa47da21014e39	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 20V, Positive-QTOF	splash10-000f-1792100000-4fed9ca92ee49822fdbc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 40V, Positive-QTOF	splash10-0k96-5291200000-dce18e5d40504284256e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 10V, Negative-QTOF	splash10-0006-0090100000-c01cfd4affd43b9bb402	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 20V, Negative-QTOF	splash10-002f-0090000000-ae7daf477e014e0bbe11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desoxyrhaponticin 40V, Negative-QTOF	splash10-004i-0490100000-1c6b5d0c735e0feef0e3	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

FDB006855

KNApSAcK ID

Not Available

Chemspider ID

4475625

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 Desoxyrhaponticin (HMDB0302913)

MOL for HMDB0302913 (Desoxyrhaponticin)

3D MOL for HMDB0302913 (Desoxyrhaponticin)

3D SDF for HMDB0302913 (Desoxyrhaponticin)

3D-SDF for HMDB0302913 (Desoxyrhaponticin)

PDB for HMDB0302913 (Desoxyrhaponticin)

3D PDB for HMDB0302913 (Desoxyrhaponticin)

SMILES for HMDB0302913 (Desoxyrhaponticin)

INCHI for HMDB0302913 (Desoxyrhaponticin)

Structure for HMDB0302913 (Desoxyrhaponticin)

3D Structure for HMDB0302913 (Desoxyrhaponticin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra