Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:06 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039925

Secondary Accession Numbers

HMDB39925

Metabolite Identification

Common Name

2'',6''-Di-O-acetylononin

Description

2'',6''-Di-O-acetylononin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 2'',6''-Di-O-acetylononin has been detected, but not quantified in, pulses. This could make 2'',6''-di-O-acetylononin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'',6''-Di-O-acetylononin.

Structure

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


  Mrv0541 05061311302D          

 37 40  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013    3.7125    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
    1.4289    2.4750    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
    3.5724    1.2375    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
   -2.1434   -2.8875    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
    4.2868    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
    0.7145    1.2375    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
    3.5724    2.0625    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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
   -2.8579   -2.4750    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  2  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0039925
     RDKit          3D
2'',6''-Di-O-acetylononin
 63 66  0  0  0  0  0  0  0  0999 V2000
   10.7016    0.4161    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    1.0949   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    0.8954   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0444    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.1004    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.5794   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.3909   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.2029   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.0316   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.0234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.1582   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.1693    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.3433    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.5422   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.5890   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.6971    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.0725    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    2.2882   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    3.4465   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    3.6765   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    4.3796    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.3161    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -0.5979    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -1.5505   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113   -1.4993   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.8039   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -2.6538    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.8872    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.7527    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -4.3100   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.0179    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.2005    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.2049    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    0.3889    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.5519    1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.4241   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    1.5979   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819    0.5142    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -0.6660    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    0.7652    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.4826    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.7705    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.2070   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.2918   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.5382   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.5756    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    2.8784    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.2137    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    2.7344   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    4.1309   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    4.4436   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.1747   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -0.8841    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.4176    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -2.3611   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.3519   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -5.2187    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.1914    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -5.5740    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.0210    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    0.3458    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.9501   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    2.2639   -1.7901 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  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
 19 21  2  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 12 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 34  7  1  0
 33 10  1  0
 26 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 36 62  1  0
 37 63  1  0
M  END


  Mrv0541 05061311302D          

 37 40  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013    3.7125    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
    1.4289    2.4750    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
    3.5724    1.2375    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
   -2.1434   -2.8875    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
    4.2868    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
    0.7145    1.2375    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
    3.5724    2.0625    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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
   -2.8579   -2.4750    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  2  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039925

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3

> <INCHI_KEY>
WAYQNCRYBDCMOP-UHFFFAOYSA-N

> <FORMULA>
C26H26O11

> <MOLECULAR_WEIGHT>
514.478

> <EXACT_MASS>
514.147511674

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69075014825385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.4905144946666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.130803434920345

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700150528458966

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498249724529446

> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998

> <JCHEM_REFRACTIVITY>
124.63169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039925
     RDKit          3D
2'',6''-Di-O-acetylononin
 63 66  0  0  0  0  0  0  0  0999 V2000
   10.7016    0.4161    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    1.0949   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    0.8954   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0444    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.1004    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.5794   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.3909   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.2029   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.0316   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.0234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.1582   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.1693    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.3433    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.5422   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.5890   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.6971    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.0725    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    2.2882   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    3.4465   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    3.6765   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    4.3796    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.3161    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -0.5979    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -1.5505   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113   -1.4993   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.8039   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -2.6538    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.8872    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.7527    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -4.3100   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.0179    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.2005    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.2049    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    0.3889    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.5519    1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.4241   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    1.5979   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819    0.5142    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -0.6660    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    0.7652    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.4826    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.7705    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.2070   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.2918   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.5382   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.5756    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    2.8784    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.2137    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    2.7344   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    4.1309   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    4.4436   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.1747   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -0.8841    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.4176    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -2.3611   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.3519   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -5.2187    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.1914    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -5.5740    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.0210    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    0.3458    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.9501   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    2.2639   -1.7901 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  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
 19 21  2  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 12 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 34  7  1  0
 33 10  1  0
 26 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 36 62  1  0
 37 63  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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   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  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   32                                                            
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   17   20                                                       
CONECT   11   19   34                                                       
CONECT   12   21   33                                                       
CONECT   13    1   27   33                                                  
CONECT   14    2   28   35                                                  
CONECT   15    4    5   19                                                  
CONECT   16    6    7   32                                                  
CONECT   17    8   10   36                                                  
CONECT   18    9   20   22                                                  
CONECT   19   11   15   22                                                  
CONECT   20   10   18   34                                                  
CONECT   21   12   23   37                                                  
CONECT   22   18   19   29                                                  
CONECT   23   21   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   36   37                                                  
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    3   16                                                       
CONECT   33   12   13                                                       
CONECT   34   11   20                                                       
CONECT   35   14   25                                                       
CONECT   36   17   26                                                       
CONECT   37   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0039925
HETATM    1  C1  UNL     1      10.702   0.416   0.810  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.899   1.095  -0.130  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.524   0.895  -0.148  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.886   0.044   0.730  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.505  -0.100   0.647  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.749   0.579  -0.285  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.304   0.391  -0.329  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.626   0.203  -1.523  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.326   0.032  -1.581  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.557   0.023  -0.516  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.187  -0.158  -0.589  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.630  -0.169   0.513  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.987  -0.343   0.509  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.790  -0.542  -0.614  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.625   0.589  -0.779  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.331   0.697   0.420  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.954   2.072   0.498  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.844   2.288  -0.583  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.549   3.447  -0.766  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.487   3.677  -1.906  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.400   4.380   0.076  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.442  -0.316   0.366  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.812  -0.598   1.688  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.087  -1.550  -0.404  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.711  -1.499  -1.661  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.617  -1.804  -0.530  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.126  -2.654   0.492  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.574  -3.887   0.292  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.068  -4.753   1.399  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.491  -4.310  -0.896  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.017   0.018   1.744  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.373   0.200   1.850  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.165   0.205   0.707  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.529   0.389   0.818  1.00  0.00           C  
HETATM   35  O11 UNL     1       4.054   0.552   1.947  1.00  0.00           O  
HETATM   36  C25 UNL     1       6.416   1.424  -1.151  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.784   1.598  -1.104  1.00  0.00           C  
HETATM   38  H1  UNL     1      10.282   0.514   1.833  1.00  0.00           H  
HETATM   39  H2  UNL     1      10.694  -0.666   0.532  1.00  0.00           H  
HETATM   40  H3  UNL     1      11.738   0.765   0.759  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.488  -0.483   1.456  1.00  0.00           H  
HETATM   42  H5  UNL     1       6.049  -0.771   1.347  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.249   0.207  -2.416  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.208  -0.292  -1.568  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.153  -0.538  -1.515  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.681   0.576   1.308  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.194   2.878   0.464  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.528   2.214   1.425  1.00  0.00           H  
HETATM   49  H12 UNL     1      -7.957   2.734  -2.242  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.911   4.131  -2.756  1.00  0.00           H  
HETATM   51  H14 UNL     1      -8.232   4.444  -1.610  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.320   0.175  -0.103  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.777  -0.884   1.650  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.530  -2.418   0.130  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.038  -2.361  -1.966  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.454  -2.352  -1.482  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.109  -5.219   1.182  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.093  -4.191   2.350  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.828  -5.574   1.503  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.563   0.021   2.656  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.886   0.346   2.789  1.00  0.00           H  
HETATM   62  H25 UNL     1       5.824   1.950  -1.874  1.00  0.00           H  
HETATM   63  H26 UNL     1       8.290   2.264  -1.790  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   36
CONECT    7    8    8   34
CONECT    8    9   43
CONECT    9   10
CONECT   10   11   11   33
CONECT   11   12   44
CONECT   12   13   31   31
CONECT   13   14
CONECT   14   15   26   45
CONECT   15   16
CONECT   16   17   22   46
CONECT   17   18   47   48
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   49   50   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   57   58   59
CONECT   31   32   60
CONECT   32   33   33   61
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   37   62
CONECT   37   63
END

HMDB0039925
     RDKit          3D
2'',6''-Di-O-acetylononin
 63 66  0  0  0  0  0  0  0  0999 V2000
   10.7016    0.4161    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    1.0949   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    0.8954   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0444    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.1004    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.5794   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.3909   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.2029   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.0316   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.0234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.1582   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.1693    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.3433    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.5422   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.5890   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.6971    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.0725    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    2.2882   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    3.4465   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    3.6765   -1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    4.3796    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.3161    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -0.5979    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -1.5505   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113   -1.4993   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.8039   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -2.6538    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.8872    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.7527    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -4.3100   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.0179    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.2005    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.2049    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    0.3889    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.5519    1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.4241   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    1.5979   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819    0.5142    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -0.6660    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    0.7652    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.4826    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.7705    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.2070   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.2918   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.5382   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.5756    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    2.8784    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    2.2137    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    2.7344   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    4.1309   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    4.4436   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.1747   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -0.8841    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.4176    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -2.3611   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.3519   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -5.2187    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -4.1914    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -5.5740    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.0210    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    0.3458    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.9501   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    2.2639   -1.7901 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  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
 19 21  2  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 12 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 34  7  1  0
 33 10  1  0
 26 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 36 62  1  0
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[5-(Acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₆H₂₆O₁₁

Average Molecular Weight

514.478

Monoisotopic Molecular Weight

514.147511674

IUPAC Name

[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O

InChI Identifier

InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3

InChI Key

WAYQNCRYBDCMOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavanone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl ketone
Styrene
Aryl alkyl ketone
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039925)
Cytoplasm (HMDB: HMDB0039925)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039925)

Source

Exogenous

Food

Food (HMDB: HMDB0039925)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039925)
Fabaceae (HMDB: HMDB0039925)

Not Available

Nutrient (HMDB: HMDB0039925)

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	0.11 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.49	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	4	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]+	217.156	31661259
DarkChem	[M-H]-	214.952	31661259
DeepCCS	[M+H]+	214.121	30932474
DeepCCS	[M-H]-	211.725	30932474
DeepCCS	[M-2H]-	244.608	30932474
DeepCCS	[M+Na]+	220.099	30932474
AllCCS	[M+H]+	219.5	32859911
AllCCS	[M+H-H2O]+	217.7	32859911
AllCCS	[M+NH4]+	221.2	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'',6''-Di-O-acetylononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O	5447.7	Standard polar	33892256
2'',6''-Di-O-acetylononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O	3959.7	Standard non polar	33892256
2'',6''-Di-O-acetylononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O	4457.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'',6''-Di-O-acetylononin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C4OC(C)=O)=CC=C3C2=O)C=C1	4141.5	Semi standard non polar	33892256
2'',6''-Di-O-acetylononin,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C4OC(C)=O)=CC=C3C2=O)C=C1	4132.4	Semi standard non polar	33892256
2'',6''-Di-O-acetylononin,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(C)=O)=CC=C3C2=O)C=C1	4058.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylononin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(C)=O)=CC=C3C2=O)C=C1	4390.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylononin,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(C)=O)=CC=C3C2=O)C=C1	4374.9	Semi standard non polar	33892256
2'',6''-Di-O-acetylononin,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC(C)=O)=CC=C3C2=O)C=C1	4523.4	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 - 2'',6''-Di-O-acetylononin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-5031900000-de87b5b6cec4aaff2627	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',6''-Di-O-acetylononin GC-MS (2 TMS) - 70eV, Positive	splash10-0006-5261089000-5b7d59772e7b25b9655e	2017-10-06	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 - 2'',6''-Di-O-acetylononin 10V, Positive-QTOF	splash10-014i-1090830000-baddfd9e74cce953819f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 20V, Positive-QTOF	splash10-014i-0090100000-60432130aba5c3b8b466	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 40V, Positive-QTOF	splash10-014i-2290000000-61cab3776ecee64344a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 10V, Negative-QTOF	splash10-0cdi-9051530000-6fed9da4de3028086ea0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 20V, Negative-QTOF	splash10-0aor-9060200000-af1877308650d1249453	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 40V, Negative-QTOF	splash10-0aor-9170000000-8c7e5926fd86e0f1001c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 10V, Positive-QTOF	splash10-014i-0090120000-56f1c03196ae80386353	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 20V, Positive-QTOF	splash10-066r-1254900000-96257437d9c3532b8454	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 40V, Positive-QTOF	splash10-0006-9361500000-1ee3c67ac8caccc4aa40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 10V, Negative-QTOF	splash10-02t9-2090150000-090ef67c45f73b7a13db	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 20V, Negative-QTOF	splash10-0aor-9080500000-bdb9679ca4a9b30ad1f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',6''-Di-O-acetylononin 40V, Negative-QTOF	splash10-0a4l-9030100000-2a60ec1026ad204e7987	2021-09-25	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

FDB019587

KNApSAcK ID

Not Available

Chemspider ID

19855761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21057652

PDB ID

Not Available

ChEBI ID

176196

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 2'',6''-Di-O-acetylononin (HMDB0039925)

MOL for HMDB0039925 (2'',6''-Di-O-acetylononin)

3D MOL for HMDB0039925 (2'',6''-Di-O-acetylononin)

3D SDF for HMDB0039925 (2'',6''-Di-O-acetylononin)

3D-SDF for HMDB0039925 (2'',6''-Di-O-acetylononin)

PDB for HMDB0039925 (2'',6''-Di-O-acetylononin)

3D PDB for HMDB0039925 (2'',6''-Di-O-acetylononin)

SMILES for HMDB0039925 (2'',6''-Di-O-acetylononin)

INCHI for HMDB0039925 (2'',6''-Di-O-acetylononin)

Structure for HMDB0039925 (2'',6''-Di-O-acetylononin)

3D Structure for HMDB0039925 (2'',6''-Di-O-acetylononin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra