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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:06 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039135

Secondary Accession Numbers

HMDB39135

Metabolite Identification

Common Name

Torachrysone 8-(6-oxalylglucoside)

Description

Torachrysone 8-(6-oxalylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Torachrysone 8-(6-oxalylglucoside) has been detected, but not quantified in, green vegetables. This could make torachrysone 8-(6-oxalylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Torachrysone 8-(6-oxalylglucoside).

Structure

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


  Mrv0541 05061310522D          

 34 36  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  3  1  0  0  0  0
 31 11  1  0  0  0  0
 32  7  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039135
     RDKit          3D
Torachrysone 8-(6-oxalylglucoside)
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.2465   -3.2758    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -3.0500    3.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -2.0646    2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.8966    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -0.9509    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.7487   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -1.4004   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.4199    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1887   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.5990   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.8924   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.7119    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.2111    1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    2.0574    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    2.5626    1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    1.8626    3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -0.7229   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -0.9678   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0259   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -3.1077   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.0140   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -3.3462   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.1505    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.8347   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.9020   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.6480   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.6417   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    3.5913   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.7101   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4472   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    2.2252   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.4649    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3133    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.2780    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -2.5113    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -3.2920    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -4.3046    4.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -2.5101    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2011    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1815   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.2224   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.9009   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    2.6488    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.2247   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.8585   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.1696   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.7390   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.5452   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.6098   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.3986   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    3.1341   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.3751   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    4.1486   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    2.3287   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561    3.1930    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    1.6514    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3501    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -1.3849    2.5778 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 21  7  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END


  Mrv0541 05061310522D          

 34 36  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  3  1  0  0  0  0
 31 11  1  0  0  0  0
 32  7  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039135

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)

> <INCHI_KEY>
DVKQFBNYDILOTK-UHFFFAOYSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.4188

> <EXACT_MASS>
480.126776232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26774678319309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2849743670000002

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.596951202106554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9392478268564974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491122523262556

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
111.46799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039135
     RDKit          3D
Torachrysone 8-(6-oxalylglucoside)
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.2465   -3.2758    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -3.0500    3.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -2.0646    2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.8966    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -0.9509    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.7487   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -1.4004   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.4199    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1887   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.5990   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.8924   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.7119    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.2111    1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    2.0574    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    2.5626    1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    1.8626    3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -0.7229   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -0.9678   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0259   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -3.1077   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.0140   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -3.3462   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.1505    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.8347   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.9020   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.6480   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.6417   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    3.5913   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.7101   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4472   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    2.2252   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.4649    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3133    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.2780    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -2.5113    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -3.2920    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -4.3046    4.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -2.5101    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2011    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1815   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.2224   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.9009   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    2.6488    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.2247   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.8585   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.1696   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.7390   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.5452   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.6098   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.3986   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    3.1341   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.3751   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    4.1486   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    2.3287   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561    3.1930    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    1.6514    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3501    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -1.3849    2.5778 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 21  7  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   31                                                            
CONECT    4    8   10                                                       
CONECT    5   10   11                                                       
CONECT    6   11   12                                                       
CONECT    7   13   32                                                       
CONECT    8    1    4   14                                                  
CONECT    9    2   14   23                                                  
CONECT   10    4    5   15                                                  
CONECT   11    5    6   31                                                  
CONECT   12    6   15   33                                                  
CONECT   13    7   16   34                                                  
CONECT   14    8    9   17                                                  
CONECT   15   10   12   17                                                  
CONECT   16   13   18   24                                                  
CONECT   17   14   15   25                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   22   27                                                  
CONECT   20   21   28   29                                                  
CONECT   21   20   30   32                                                  
CONECT   22   19   33   34                                                  
CONECT   23    9                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31    3   11                                                       
CONECT   32    7   21                                                       
CONECT   33   12   22                                                       
CONECT   34   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039135
HETATM    1  C1  UNL     1      -3.246  -3.276   4.038  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.099  -3.050   3.245  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.071  -2.065   2.250  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.921  -1.897   1.512  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.807  -0.951   0.515  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.304  -0.749  -0.237  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.532  -1.400  -0.198  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.503  -0.420   0.115  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.924   0.189  -1.031  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.363   1.599  -0.939  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.431   1.892  -0.111  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.552   1.712   1.235  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.576   1.211   1.848  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.733   2.057   2.019  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.702   2.563   1.362  1.00  0.00           O  
HETATM   16  O7  UNL     1       5.822   1.863   3.370  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.943  -0.723  -1.686  1.00  0.00           C  
HETATM   18  O8  UNL     1       5.007  -0.968  -0.809  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.221  -2.026  -1.954  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.918  -3.108  -1.420  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.787  -2.014  -1.549  1.00  0.00           C  
HETATM   22  O10 UNL     1       1.351  -3.346  -1.497  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.930  -0.150   0.276  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.876   0.835  -0.730  1.00  0.00           C  
HETATM   25  O11 UNL     1      -0.703   0.902  -1.379  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.013   1.648  -0.975  1.00  0.00           C  
HETATM   27  C16 UNL     1      -2.908   2.642  -2.008  1.00  0.00           C  
HETATM   28  C17 UNL     1      -3.917   3.591  -2.435  1.00  0.00           C  
HETATM   29  O12 UNL     1      -1.782   2.710  -2.641  1.00  0.00           O  
HETATM   30  C18 UNL     1      -4.141   1.447  -0.217  1.00  0.00           C  
HETATM   31  C19 UNL     1      -5.379   2.225  -0.395  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.184   0.465   0.781  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.074  -0.313   1.006  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.176  -1.278   2.016  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.287  -2.511   4.838  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.179  -3.292   3.434  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.157  -4.305   4.488  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.032  -2.510   1.682  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.628  -2.201   0.551  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.040   0.182  -1.738  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.456   2.222  -0.751  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.675   1.901  -1.984  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.126   2.649   3.939  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.287  -0.225  -2.596  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.371  -1.859  -1.041  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.249  -2.170  -3.071  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.278  -3.739  -1.044  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.148  -1.545  -2.355  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.090  -3.610  -0.581  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.299   1.399  -2.073  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.644   3.134  -3.150  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.354   4.375  -3.097  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.346   4.149  -1.609  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.739   2.329  -1.415  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.356   3.193   0.129  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.214   1.651   0.143  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.090   0.350   1.349  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.094  -1.385   2.578  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6   23   23
CONECT    6    7
CONECT    7    8   21   39
CONECT    8    9
CONECT    9   10   17   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   16
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48
CONECT   22   49
CONECT   23   24   33
CONECT   24   25   26   26
CONECT   25   50
CONECT   26   27   30
CONECT   27   28   29   29
CONECT   28   51   52   53
CONECT   30   31   32   32
CONECT   31   54   55   56
CONECT   32   33   57
CONECT   33   34   34
CONECT   34   58
END

HMDB0039135
     RDKit          3D
Torachrysone 8-(6-oxalylglucoside)
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.2465   -3.2758    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -3.0500    3.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -2.0646    2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.8966    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -0.9509    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.7487   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -1.4004   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.4199    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1887   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.5990   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.8924   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.7119    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.2111    1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    2.0574    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    2.5626    1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    1.8626    3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -0.7229   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -0.9678   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0259   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -3.1077   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.0140   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -3.3462   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.1505    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.8347   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.9020   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.6480   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.6417   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    3.5913   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.7101   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4472   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    2.2252   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.4649    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3133    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.2780    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -2.5113    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -3.2920    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -4.3046    4.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -2.5101    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2011    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1815   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.2224   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.9009   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    2.6488    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.2247   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.8585   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.1696   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.7390   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.5452   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.6098   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.3986   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    3.1341   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.3751   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    4.1486   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    2.3287   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561    3.1930    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144    1.6514    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3501    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -1.3849    2.5778 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
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 24 26  2  0
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 27 28  1  0
 27 29  2  0
 26 30  1  0
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 30 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 21  7  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
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 18 45  1  0
 19 46  1  0
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 21 48  1  0
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 31 55  1  0
 31 56  1  0
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 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalic acid	HMDB

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.4188

Monoisotopic Molecular Weight

480.126776232

IUPAC Name

{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate

Traditional Name

{6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate

CAS Registry Number

64078-76-8

SMILES

COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

InChI Identifier

InChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)

InChI Key

DVKQFBNYDILOTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039135)
Cytoplasm (HMDB: HMDB0039135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039135)

Source

Exogenous

Food

Food (HMDB: HMDB0039135)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039135)

Not Available

Nutrient (HMDB: HMDB0039135)

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
Water Solubility	0.89 g/L	ALOGPS
logP	0.73	ALOGPS
logP	1.28	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.47 m³·mol⁻¹	ChemAxon
Polarizability	46.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	211.666	31661259
DarkChem	[M-H]-	209.158	31661259
DeepCCS	[M+H]+	204.805	30932474
DeepCCS	[M-H]-	202.41	30932474
DeepCCS	[M-2H]-	235.293	30932474
DeepCCS	[M+Na]+	210.718	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.8	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-(6-oxalylglucoside)	COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	5137.0	Standard polar	33892256
Torachrysone 8-(6-oxalylglucoside)	COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3597.2	Standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside)	COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4092.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-(6-oxalylglucoside),1TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3763.3	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3861.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3863.1	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3863.2	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3877.1	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3687.0	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #10	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3776.1	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3665.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3685.3	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3656.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3798.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #6	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3811.2	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #7	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3781.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #8	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3817.3	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TMS,isomer #9	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3781.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3611.1	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #10	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3710.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3661.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3614.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3621.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3614.2	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #6	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3615.8	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #7	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3770.2	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #8	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3707.3	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TMS,isomer #9	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3746.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),4TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3639.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),4TMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3605.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),4TMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3641.8	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),4TMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3602.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),4TMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3710.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),5TMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3624.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TBDMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4037.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TBDMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4111.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TBDMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4129.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TBDMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4114.0	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),1TBDMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4120.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4175.8	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #10	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4238.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4180.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4163.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4164.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4255.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #6	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4252.0	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #7	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4251.3	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #8	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4257.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),2TBDMS,isomer #9	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4256.6	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #1	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4345.1	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #10	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4394.2	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #2	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4346.5	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #3	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4297.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #4	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4341.0	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #5	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4311.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #6	COC1=CC(OC2OC(COC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4282.9	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #7	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4415.4	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #8	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4398.7	Semi standard non polar	33892256
Torachrysone 8-(6-oxalylglucoside),3TBDMS,isomer #9	COC1=CC(OC2OC(COC(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4413.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(6-oxalylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-9336600000-0730cd9b248a5d818bc8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(6-oxalylglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4351039000-a98337f385e34b1abc92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(6-oxalylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(6-oxalylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 10V, Positive-QTOF	splash10-0002-1092700000-8d257d4ea5378a87ce54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 20V, Positive-QTOF	splash10-0002-0090000000-ad1386f16c0c4cce29d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 40V, Positive-QTOF	splash10-002e-2190000000-733fb6c43ad39b360f2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 10V, Negative-QTOF	splash10-002s-8151900000-feae1cc9ab0f227912e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 20V, Negative-QTOF	splash10-000j-9081100000-8c5e060b81eedf7566a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 40V, Negative-QTOF	splash10-0f7a-6090000000-d341a3bcd03a9898aa95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 10V, Negative-QTOF	splash10-004r-3011900000-8f7f81c88b1234a5601d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 20V, Negative-QTOF	splash10-06r2-2429600000-69a0a235c28f1cfbd1ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 40V, Negative-QTOF	splash10-004m-4192100000-70447a3501516a62f36e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 10V, Positive-QTOF	splash10-000t-0090100000-ede35f2a5c8dc433cd36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 20V, Positive-QTOF	splash10-0059-0091000000-33412417c877471b9d0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(6-oxalylglucoside) 40V, Positive-QTOF	splash10-01ot-4691000000-449677de26505da0d12c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018653

KNApSAcK ID

C00058158

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385603

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Torachrysone 8-(6-oxalylglucoside) (HMDB0039135)

MOL for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

3D MOL for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

3D SDF for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

3D-SDF for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

PDB for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

3D PDB for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

SMILES for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

INCHI for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

Structure for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

3D Structure for HMDB0039135 (Torachrysone 8-(6-oxalylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra