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

2012-09-11 23:48:34 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038490

Secondary Accession Numbers

HMDB38490

Metabolite Identification

Common Name

Bifurcose

Description

Bifurcose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Bifurcose has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make bifurcose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bifurcose.

Structure

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

  Mrv0541 05061310292D          

 45 48  0  0  0  0            999 V2000
   -2.2720   12.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   12.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   11.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   12.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   11.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   12.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   11.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   11.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   10.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   11.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   13.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   12.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    8.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   11.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   10.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    7.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   13.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   11.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    6.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    9.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    7.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   10.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   11.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   11.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    9.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   10.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  4  1  0  0  0  0
 39 22  1  0  0  0  0
 40  7  1  0  0  0  0
 40 23  1  0  0  0  0
 41  8  1  0  0  0  0
 41 21  1  0  0  0  0
 42  9  1  0  0  0  0
 42 22  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 44 11  1  0  0  0  0
 44 24  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END

HMDB0038490
     RDKit          3D
Bifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.0269    5.8546    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    5.5895    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    5.1295   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.0226   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.8694   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.7355   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.9768   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1451    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.7949    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.8371    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3412    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4922    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8022    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -4.0174    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -4.8871    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -6.1150   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -3.7392   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -3.4756   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.4454    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -1.6214   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.6890    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1781   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    0.8600    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.3639    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.0040    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.0810    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.5183    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.4788    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.6647   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.4256   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -3.5824   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.3771    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -3.4150    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.2041    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -1.1548    3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.0467   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.0502   -2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.2456   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.9055   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.7216   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.4409   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    3.7847   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.7333   -3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    5.1056   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    5.1904   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    5.4024    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    4.7774    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    6.4994   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    5.9617   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    2.8745   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.2805    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.8464    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.9091    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.6751    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.3010    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.6154    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -5.1043    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -4.3155   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -6.3360    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -4.5477   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -3.9857   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -2.6055    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9583   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.8953   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.1036    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.7920    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    1.9144    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.4136    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    1.2070    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.4902   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -2.6156   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -1.8072   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -4.4115   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -2.7033    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -4.2138    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.3472    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.8352    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.9885   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.8193   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.7677   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.4405   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.7835   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    1.1116   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    3.7269   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    4.0774   -4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    5.9084   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.1509   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 19 10  1  0
 34 25  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  5 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END

  Mrv0541 05061310292D          

 45 48  0  0  0  0            999 V2000
   -2.2720   12.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    4.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   12.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   11.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   12.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   11.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   12.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   11.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   11.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   10.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   11.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   13.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   12.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    8.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   11.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   13.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   10.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    7.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   13.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   11.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    6.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    9.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    7.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   10.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   11.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   11.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    9.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   10.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  4  1  0  0  0  0
 39 22  1  0  0  0  0
 40  7  1  0  0  0  0
 40 23  1  0  0  0  0
 41  8  1  0  0  0  0
 41 21  1  0  0  0  0
 42  9  1  0  0  0  0
 42 22  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 44 11  1  0  0  0  0
 44 24  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038490

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

> <INCHI_KEY>
MMYFQTWHKPSUDE-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01881388131358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,5-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965165449070113

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.541351283760248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678693502091181

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
134.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2,5-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038490
     RDKit          3D
Bifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.0269    5.8546    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    5.5895    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    5.1295   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.0226   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.8694   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.7355   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.9768   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1451    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.7949    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.8371    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3412    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4922    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8022    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -4.0174    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -4.8871    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -6.1150   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -3.7392   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -3.4756   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.4454    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -1.6214   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.6890    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1781   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    0.8600    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.3639    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.0040    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.0810    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.5183    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.4788    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.6647   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.4256   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -3.5824   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.3771    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -3.4150    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.2041    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -1.1548    3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.0467   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.0502   -2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.2456   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.9055   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.7216   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.4409   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    3.7847   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.7333   -3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    5.1056   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    5.1904   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    5.4024    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    4.7774    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    6.4994   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    5.9617   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    2.8745   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.2805    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.8464    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.9091    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.6751    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.3010    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.6154    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -5.1043    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -4.3155   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -6.3360    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -4.5477   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -3.9857   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -2.6055    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9583   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.8953   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.1036    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.7920    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    1.9144    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.4136    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    1.2070    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.4902   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -2.6156   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -1.8072   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -4.4115   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -2.7033    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -4.2138    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.3472    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.8352    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.9885   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.8193   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.7677   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.4405   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.7835   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    1.1116   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    3.7269   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    4.0774   -4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    5.9084   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.1509   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 19 10  1  0
 34 25  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  5 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  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      -4.241  23.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.393   8.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.136  23.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.622  15.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.037  13.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.658  21.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.761  19.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.706  23.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.298  10.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.166  22.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.653  16.323   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.850  24.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.838  10.199   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.846  20.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.184  16.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.315  23.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.635  22.166   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.314  11.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.180  19.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.811  17.569   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.491  21.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.068  12.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.324  20.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.666  18.599   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.921  25.100   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.019   7.547   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.370  23.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.513  15.178   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.992  20.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.530  25.655   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.743   8.953   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.561  20.043   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.954  14.828   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.459  24.703   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.100  21.690   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.778  12.140   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.341  18.368   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.317  17.889   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.098  13.714   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.229  19.684   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.026  21.612   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.822  11.664   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.698  22.337   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.333  17.829   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.811  19.629   0.000  0.00  0.00           O+0
CONECT    1    8   25                                                       
CONECT    2    9   26                                                       
CONECT    3   10   27                                                       
CONECT    4   11   39                                                       
CONECT    5   22   28                                                       
CONECT    6   23   29                                                       
CONECT    7   24   40                                                       
CONECT    8    1   12   41                                                  
CONECT    9    2   13   42                                                  
CONECT   10    3   14   43                                                  
CONECT   11    4   15   44                                                  
CONECT   12    8   16   30                                                  
CONECT   13    9   18   31                                                  
CONECT   14   10   19   32                                                  
CONECT   15   11   20   33                                                  
CONECT   16   12   17   34                                                  
CONECT   17   16   21   35                                                  
CONECT   18   13   22   36                                                  
CONECT   19   14   23   37                                                  
CONECT   20   15   24   38                                                  
CONECT   21   17   41   45                                                  
CONECT   22    5   18   39   42                                             
CONECT   23    6   19   40   43                                             
CONECT   24    7   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    4   22                                                       
CONECT   40    7   23                                                       
CONECT   41    8   21                                                       
CONECT   42    9   22                                                       
CONECT   43   10   23                                                       
CONECT   44   11   24                                                       
CONECT   45   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0038490
HETATM    1  O1  UNL     1      -3.027   5.855   1.559  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.533   5.590   0.298  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.431   5.129  -0.668  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.862   4.023  -0.208  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.783   2.869  -0.935  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.853   1.736  -0.132  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.720   0.977  -0.050  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.098  -0.145   0.964  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.169  -0.795   0.387  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.667  -1.837   1.147  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.233  -1.341   2.476  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.704  -2.492   3.145  1.00  0.00           O  
HETATM   13  O6  UNL     1      -1.724  -2.802   1.375  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.204  -4.017   0.976  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.118  -4.887   0.354  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.640  -6.115  -0.040  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.230  -3.739  -0.115  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.518  -3.476  -1.281  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.824  -2.445   0.396  1.00  0.00           C  
HETATM   20  O9  UNL     1      -4.214  -1.621  -0.660  1.00  0.00           O  
HETATM   21  O10 UNL     1       0.361   1.689   0.449  1.00  0.00           O  
HETATM   22  C12 UNL     1       1.511   1.178  -0.081  1.00  0.00           C  
HETATM   23  C13 UNL     1       2.559   0.860   0.989  1.00  0.00           C  
HETATM   24  O11 UNL     1       3.643   0.364   0.357  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.731  -0.004   1.071  1.00  0.00           C  
HETATM   26  C15 UNL     1       5.372   1.081   1.888  1.00  0.00           C  
HETATM   27  O12 UNL     1       6.469   0.518   2.543  1.00  0.00           O  
HETATM   28  O13 UNL     1       5.694  -0.479   0.150  1.00  0.00           O  
HETATM   29  C16 UNL     1       5.075  -1.665  -0.252  1.00  0.00           C  
HETATM   30  C17 UNL     1       5.886  -2.426  -1.261  1.00  0.00           C  
HETATM   31  O14 UNL     1       5.167  -3.582  -1.580  1.00  0.00           O  
HETATM   32  C18 UNL     1       4.982  -2.377   1.083  1.00  0.00           C  
HETATM   33  O15 UNL     1       4.085  -3.415   1.095  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.532  -1.204   1.965  1.00  0.00           C  
HETATM   35  O16 UNL     1       5.237  -1.155   3.144  1.00  0.00           O  
HETATM   36  C20 UNL     1       1.189  -0.047  -0.899  1.00  0.00           C  
HETATM   37  O17 UNL     1       1.897  -0.050  -2.099  1.00  0.00           O  
HETATM   38  C21 UNL     1      -0.276   0.246  -1.260  1.00  0.00           C  
HETATM   39  O18 UNL     1      -0.334   0.906  -2.454  1.00  0.00           O  
HETATM   40  C22 UNL     1      -2.735   2.722  -2.057  1.00  0.00           C  
HETATM   41  O19 UNL     1      -3.336   1.441  -2.033  1.00  0.00           O  
HETATM   42  C23 UNL     1      -3.812   3.785  -2.127  1.00  0.00           C  
HETATM   43  O20 UNL     1      -4.359   3.733  -3.415  1.00  0.00           O  
HETATM   44  C24 UNL     1      -3.036   5.106  -2.032  1.00  0.00           C  
HETATM   45  O21 UNL     1      -2.121   5.190  -3.066  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.564   5.402   2.266  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.296   4.777   0.400  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.024   6.499  -0.066  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.676   5.962  -0.667  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.743   2.874  -1.361  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.284   0.280   1.949  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.246  -0.846   0.994  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.453  -0.909   3.117  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.071  -0.675   2.242  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.599  -2.301   3.548  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.694  -4.615   1.749  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.311  -5.104   1.086  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.722  -4.315  -0.525  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.394  -6.336   0.589  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.953  -4.548  -0.225  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.853  -3.986  -2.058  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.715  -2.605   1.040  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.868  -1.958  -1.528  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.035   1.895  -0.773  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.134   0.104   1.679  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.698   1.792   1.560  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.755   1.914   1.285  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.681   1.414   2.698  1.00  0.00           H  
HETATM   69  H24 UNL     1       7.126   1.207   2.742  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.074  -1.490  -0.654  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.920  -2.616  -0.968  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.880  -1.807  -2.195  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.631  -4.412  -1.289  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.980  -2.703   1.422  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.461  -4.214   1.541  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.459  -1.347   2.213  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.939  -1.835   3.221  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.288  -0.989  -0.348  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.630  -0.819  -2.651  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.744  -0.768  -1.357  1.00  0.00           H  
HETATM   81  H36 UNL     1      -0.789   0.440  -3.185  1.00  0.00           H  
HETATM   82  H37 UNL     1      -2.210   2.784  -3.045  1.00  0.00           H  
HETATM   83  H38 UNL     1      -3.515   1.112  -2.933  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.550   3.727  -1.330  1.00  0.00           H  
HETATM   85  H40 UNL     1      -3.626   4.077  -4.015  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.781   5.908  -2.115  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.835   6.151  -3.159  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   21   38
CONECT    8    9   51   52
CONECT    9   10
CONECT   10   11   13   19
CONECT   11   12   53   54
CONECT   12   55
CONECT   13   14
CONECT   14   15   17   56
CONECT   15   16   57   58
CONECT   16   59
CONECT   17   18   19   60
CONECT   18   61
CONECT   19   20   62
CONECT   20   63
CONECT   21   22
CONECT   22   23   36   64
CONECT   23   24   65   66
CONECT   24   25
CONECT   25   26   28   34
CONECT   26   27   67   68
CONECT   27   69
CONECT   28   29
CONECT   29   30   32   70
CONECT   30   31   71   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0038490
     RDKit          3D
Bifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.0269    5.8546    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    5.5895    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    5.1295   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.0226   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.8694   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.7355   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.9768   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.1451    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.7949    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.8371    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3412    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4922    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8022    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -4.0174    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -4.8871    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -6.1150   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -3.7392   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -3.4756   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -2.4454    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -1.6214   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.6890    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1781   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    0.8600    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.3639    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.0040    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.0810    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.5183    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.4788    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.6647   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.4256   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -3.5824   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.3771    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -3.4150    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.2041    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -1.1548    3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.0467   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.0502   -2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.2456   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.9055   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    2.7216   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.4409   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    3.7847   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.7333   -3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    5.1056   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    5.1904   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    5.4024    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    4.7774    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    6.4994   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    5.9617   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    2.8745   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.2805    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.8464    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.9091    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.6751    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.3010    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.6154    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -5.1043    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -4.3155   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -6.3360    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -4.5477   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -3.9857   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -2.6055    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9583   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.8953   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.1036    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.7920    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553    1.9144    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.4136    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    1.2070    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.4902   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -2.6156   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -1.8072   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -4.4115   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -2.7033    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -4.2138    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.3472    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.8352    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.9885   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.8193   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.7677   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.4405   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.7835   -3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    1.1116   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    3.7269   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    4.0774   -4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    5.9084   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    6.1509   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 19 10  1  0
 34 25  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  5 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,6-Kestotetraose	HMDB
1-b-D-Fructofuranosyl(2->1)-[b-D-fructofuranosyl(2->6)]-b-D-fructofuranosyl a-D-glucopyranoside	HMDB

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

2-{[2,5-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[2,5-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

3568-31-8

SMILES

OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

InChI Key

MMYFQTWHKPSUDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a graminan (BIFURCOSE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038490)
Cytoplasm (HMDB: HMDB0038490)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038490)

Source

Exogenous

Exogenous (HMDB: HMDB0038490)

Food

Food (HMDB: HMDB0038490)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038490)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038490)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	634 g/L	ALOGPS
logP	-3	ALOGPS
logP	-7.7	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	61.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	247.006	31661259
DarkChem	[M-H]-	232.391	31661259
DeepCCS	[M+H]+	241.783	30932474
DeepCCS	[M-H]-	239.387	30932474
DeepCCS	[M-2H]-	272.271	30932474
DeepCCS	[M+Na]+	247.695	30932474
AllCCS	[M+H]+	235.9	32859911
AllCCS	[M+H-H2O]+	235.3	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.5	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	229.4	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bifurcose	OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	3607.7	Standard polar	33892256
Bifurcose	OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	5082.0	Standard non polar	33892256
Bifurcose	OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O	5183.7	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 - Bifurcose GC-MS (Non-derivatized) - 70eV, Positive	splash10-059j-4310239000-fa6550f8d7a431da9767	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bifurcose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	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 - Bifurcose 10V, Positive-QTOF	splash10-052r-0515981000-acdf1632f6a0e091eeab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 20V, Positive-QTOF	splash10-01ox-0908210000-4ffa5e79be05d3048c82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 40V, Positive-QTOF	splash10-005l-6927300000-b940f792ee6bacb05c2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 10V, Negative-QTOF	splash10-0imr-2920623000-9ebcfdf4d0c648471d13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 20V, Negative-QTOF	splash10-004i-0900300000-b0e4e1cc9e17e664cb32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 40V, Negative-QTOF	splash10-00b9-4910200000-633c6ef933534a70910d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 10V, Positive-QTOF	splash10-015a-0100119000-4bf672f33cd71ef58f17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 20V, Positive-QTOF	splash10-059j-8800159000-a8c593b831484a2503ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 40V, Positive-QTOF	splash10-0abj-9500030000-f9bc3a3e500d5ed7ae3c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 10V, Negative-QTOF	splash10-03y0-1300579000-35641f0631c45c53f6c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 20V, Negative-QTOF	splash10-0a4r-9300273000-c56a8a9f4b08f2d28911	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bifurcose 40V, Negative-QTOF	splash10-0kml-9302100000-2e07791b7858c1e7bb46	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017862

KNApSAcK ID

C00055238

Chemspider ID

24785206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44237225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868791

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 Bifurcose (HMDB0038490)

MOL for HMDB0038490 (Bifurcose)

3D MOL for HMDB0038490 (Bifurcose)

3D SDF for HMDB0038490 (Bifurcose)

3D-SDF for HMDB0038490 (Bifurcose)

PDB for HMDB0038490 (Bifurcose)

3D PDB for HMDB0038490 (Bifurcose)

SMILES for HMDB0038490 (Bifurcose)

INCHI for HMDB0038490 (Bifurcose)

Structure for HMDB0038490 (Bifurcose)

3D Structure for HMDB0038490 (Bifurcose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra