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 21:47:58 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036637

Secondary Accession Numbers

HMDB36637

Metabolite Identification

Common Name

Mulberrofuran Q

Description

Mulberrofuran Q belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran Q is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mulberrofuran Q has been detected, but not quantified in, fruits. This could make mulberrofuran Q a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309152D          

 44 52  0  0  0  0            999 V2000
    3.2994   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 18 12  2  0  0  0  0
 19  4  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  2  0  0  0  0
 24  8  1  0  0  0  0
 25  9  2  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 20  2  0  0  0  0
 28 10  2  0  0  0  0
 29 24  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 33 30  1  0  0  0  0
 34 21  1  0  0  0  0
 34 33  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 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 31  2  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43 28  1  0  0  0  0
 43 34  1  0  0  0  0
 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END

HMDB0036637
     RDKit          3D
Mulberrofuran Q
 68 76  0  0  0  0  0  0  0  0999 V2000
   -3.1475    2.0423   -3.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.7958   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.4252   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    0.1224   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.3109    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.2585    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.3040    2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.5200    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    4.5870    2.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    3.6338    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.5517   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.6891   -1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.4170   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.6038   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.5705   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.7648    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.7874    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -3.9636    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -5.1551    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -6.3560    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -5.1742    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.9915   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -4.0718   -1.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.6754   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5602   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.6570   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.4031   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.3104    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.8005    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.5266    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.2659    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -0.6573    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    0.6229    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    1.1546    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    1.3500    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    0.7697    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.2335   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.5376   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.6606   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.8509   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.5911   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.5736   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    1.8660   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.9103   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.0162   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.9734   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    1.2105   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.3105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    0.4962   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.7404   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    0.3309    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1998    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    5.2377    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    4.5728    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.8831    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -3.9359    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -6.6970    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -6.1254   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -3.3031   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.5622    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -1.7524    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -2.2882    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -1.2227    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017    2.0921    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3664    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.3704   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.5952   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.2827   -2.7243 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 12  2  1  0
 15 13  1  0
 22 16  1  0
 41 25  1  0
 43  2  1  0
 11  5  1  0
 42 13  1  0
 37 28  1  0
 36 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 38 66  1  0
 40 67  1  0
 42 68  1  0
M  END


  Mrv0541 05061309152D          

 44 52  0  0  0  0            999 V2000
    3.2994   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 18 12  2  0  0  0  0
 19  4  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  2  0  0  0  0
 24  8  1  0  0  0  0
 25  9  2  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 20  2  0  0  0  0
 28 10  2  0  0  0  0
 29 24  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 33 30  1  0  0  0  0
 34 21  1  0  0  0  0
 34 33  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 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 31  2  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43 28  1  0  0  0  0
 43 34  1  0  0  0  0
 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

> <INCHI_KEY>
MSVXRBNAPJJEDX-UHFFFAOYSA-N

> <FORMULA>
C34H24O10

> <MOLECULAR_WEIGHT>
592.5484

> <EXACT_MASS>
592.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
60.954507446211394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.914911516666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.526894030002467

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.740978781313211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0339184693077588

> <JCHEM_POLAR_SURFACE_AREA>
162.35

> <JCHEM_REFRACTIVITY>
153.78950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036637
     RDKit          3D
Mulberrofuran Q
 68 76  0  0  0  0  0  0  0  0999 V2000
   -3.1475    2.0423   -3.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.7958   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.4252   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    0.1224   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.3109    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.2585    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.3040    2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.5200    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    4.5870    2.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    3.6338    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.5517   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.6891   -1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.4170   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.6038   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.5705   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.7648    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.7874    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -3.9636    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -5.1551    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -6.3560    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -5.1742    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.9915   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -4.0718   -1.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.6754   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5602   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.6570   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.4031   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.3104    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.8005    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.5266    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.2659    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -0.6573    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    0.6229    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    1.1546    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    1.3500    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    0.7697    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.2335   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.5376   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.6606   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.8509   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.5911   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.5736   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    1.8660   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.9103   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.0162   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.9734   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    1.2105   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.3105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    0.4962   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.7404   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    0.3309    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1998    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    5.2377    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    4.5728    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.8831    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -3.9359    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -6.6970    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -6.1254   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -3.3031   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.5622    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -1.7524    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -2.2882    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -1.2227    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017    2.0921    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3664    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.3704   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.5952   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.2827   -2.7243 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 12  2  1  0
 15 13  1  0
 22 16  1  0
 41 25  1  0
 43  2  1  0
 11  5  1  0
 42 13  1  0
 37 28  1  0
 36 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 38 66  1  0
 40 67  1  0
 42 68  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       6.159  -5.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.323   0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.725  -0.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.080  -0.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.409   4.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.558  -0.454   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.360   2.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.381  -3.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.566  -0.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.642  -0.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.075   4.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.624  -2.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.679  -3.323   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.721  -2.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.071  -0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.255  -1.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.767   5.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.876  -1.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.641  -2.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.596  -1.656   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.668   2.037   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.997  -1.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.026   2.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.913  -3.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.788  -1.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.221  -2.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.156  -3.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.174  -0.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.810  -2.039   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.363  -2.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.879  -3.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.458  -4.091   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.403  -0.896   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.619   0.498   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.816   6.654   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.279  -2.496   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.163  -2.352   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.334   1.951   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.549  -4.694   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.831  -4.815   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.810  -2.738   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.083  -4.319   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.064   0.634   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.141   0.533   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   15                                                       
CONECT    3    2   18                                                       
CONECT    4    6   19                                                       
CONECT    5    7   17                                                       
CONECT    6    4   20                                                       
CONECT    7    5   21                                                       
CONECT    8   16   24                                                       
CONECT    9   15   25                                                       
CONECT   10   16   28                                                       
CONECT   11   17   23                                                       
CONECT   12   18   26                                                       
CONECT   13   19   27                                                       
CONECT   14   22   32                                                       
CONECT   15    2    9   26                                                  
CONECT   16    8   10   25                                                  
CONECT   17    5   11   35                                                  
CONECT   18    3   12   36                                                  
CONECT   19    4   13   37                                                  
CONECT   20    6   22   27                                                  
CONECT   21    7   23   34                                                  
CONECT   22   14   20   33                                                  
CONECT   23   11   21   38                                                  
CONECT   24    8   29   39                                                  
CONECT   25    9   16   41                                                  
CONECT   26   12   15   41                                                  
CONECT   27   13   20   42                                                  
CONECT   28   10   29   43                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32   40                                                  
CONECT   32    1   14   31   42                                             
CONECT   33   22   30   34   44                                             
CONECT   34   21   33   43   44                                             
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   31                                                            
CONECT   41   25   26                                                       
CONECT   42   27   32                                                       
CONECT   43   28   34                                                       
CONECT   44   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  104    0
END

COMPND    HMDB0036637
HETATM    1  C1  UNL     1      -3.148   2.042  -3.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.228   1.796  -2.347  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.850   0.425  -2.015  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.345   0.122  -0.596  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.519   1.311   0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.355   1.259   1.623  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.563   2.304   2.463  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.961   3.520   1.983  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.176   4.587   2.829  1.00  0.00           O  
HETATM   10  C9  UNL     1      -4.136   3.634   0.625  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.919   2.552  -0.239  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.096   2.689  -1.630  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.948  -0.417  -0.787  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.119  -1.604  -1.703  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.431  -1.571  -0.373  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.991  -2.765   0.320  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.701  -2.787   1.467  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.202  -3.964   2.041  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.958  -5.155   1.403  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.448  -6.356   1.953  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.239  -5.174   0.233  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.752  -3.992  -0.317  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.032  -4.072  -1.497  1.00  0.00           O  
HETATM   24  O6  UNL     1      -0.027  -1.675  -0.438  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.755  -0.560  -0.645  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.095  -0.657  -0.227  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.938   0.403  -0.404  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.329   0.310   0.028  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.881  -0.800   0.621  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.197  -0.527   0.887  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.208  -1.266   1.465  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.439  -0.657   1.575  1.00  0.00           C  
HETATM   33  C27 UNL     1       8.647   0.623   1.131  1.00  0.00           C  
HETATM   34  O7  UNL     1       9.937   1.155   1.289  1.00  0.00           O  
HETATM   35  C28 UNL     1       7.635   1.350   0.558  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.389   0.770   0.432  1.00  0.00           C  
HETATM   37  O8  UNL     1       5.269   1.233  -0.068  1.00  0.00           O  
HETATM   38  C30 UNL     1       2.426   1.538  -0.995  1.00  0.00           C  
HETATM   39  C31 UNL     1       1.104   1.661  -1.418  1.00  0.00           C  
HETATM   40  O9  UNL     1       0.702   2.851  -2.008  1.00  0.00           O  
HETATM   41  C32 UNL     1       0.253   0.591  -1.237  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.150   0.574  -1.620  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.877   1.866  -1.636  1.00  0.00           C  
HETATM   44  O10 UNL     1      -1.527   2.910  -1.164  1.00  0.00           O  
HETATM   45  H1  UNL     1      -2.083   2.016  -4.119  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.654   2.973  -4.131  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.680   1.211  -4.338  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.483  -0.310  -2.743  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.955   0.496  -1.967  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.987  -0.740  -0.226  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.034   0.331   2.067  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.419   2.200   3.536  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.437   5.238   3.072  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.450   4.573   0.191  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.895  -1.883   1.976  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.765  -3.936   2.961  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.371  -6.697   1.692  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.062  -6.125  -0.248  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.620  -3.303  -1.990  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.477  -1.562   0.237  1.00  0.00           H  
HETATM   61  H17 UNL     1       4.419  -1.752   0.864  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.022  -2.288   1.814  1.00  0.00           H  
HETATM   63  H19 UNL     1       9.239  -1.223   2.025  1.00  0.00           H  
HETATM   64  H20 UNL     1      10.102   2.092   0.967  1.00  0.00           H  
HETATM   65  H21 UNL     1       7.799   2.366   0.205  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.100   2.370  -1.132  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.364   3.595  -2.114  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.135   0.283  -2.724  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   12   43
CONECT    3    4   48   49
CONECT    4    5   13   50
CONECT    5    6    6   11
CONECT    6    7   51
CONECT    7    8    8   52
CONECT    8    9   10
CONECT    9   53
CONECT   10   11   11   54
CONECT   11   12
CONECT   13   14   15   42
CONECT   14   15
CONECT   15   16   24
CONECT   16   17   17   22
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   59
CONECT   24   25
CONECT   25   26   26   41
CONECT   26   27   60
CONECT   27   28   38   38
CONECT   28   29   29   37
CONECT   29   30   61
CONECT   30   31   31   36
CONECT   31   32   62
CONECT   32   33   33   63
CONECT   33   34   35
CONECT   34   64
CONECT   35   36   36   65
CONECT   36   37
CONECT   38   39   66
CONECT   39   40   41   41
CONECT   40   67
CONECT   41   42
CONECT   42   43   68
CONECT   43   44   44
END

HMDB0036637
     RDKit          3D
Mulberrofuran Q
 68 76  0  0  0  0  0  0  0  0999 V2000
   -3.1475    2.0423   -3.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.7958   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.4252   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    0.1224   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.3109    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.2585    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.3040    2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.5200    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    4.5870    2.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    3.6338    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.5517   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.6891   -1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.4170   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.6038   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.5705   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.7648    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.7874    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -3.9636    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -5.1551    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -6.3560    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -5.1742    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.9915   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -4.0718   -1.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.6754   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5602   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.6570   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.4031   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.3104    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.8005    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.5266    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.2659    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -0.6573    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    0.6229    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    1.1546    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    1.3500    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    0.7697    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.2335   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.5376   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.6606   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.8509   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    0.5911   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.5736   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    1.8660   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.9103   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.0162   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.9734   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    1.2105   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.3105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    0.4962   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.7404   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    0.3309    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1998    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    5.2377    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    4.5728    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.8831    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -3.9359    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -6.6970    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -6.1254   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -3.3031   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.5622    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -1.7524    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -2.2882    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -1.2227    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017    2.0921    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3664    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.3704   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.5952   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.2827   -2.7243 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 12  2  1  0
 15 13  1  0
 22 16  1  0
 41 25  1  0
 43  2  1  0
 11  5  1  0
 42 13  1  0
 37 28  1  0
 36 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 38 66  1  0
 40 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₁₀

Average Molecular Weight

592.5484

Monoisotopic Molecular Weight

592.136946988

IUPAC Name

4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

Traditional Name

4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

CAS Registry Number

101383-35-1

SMILES

CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

InChI Key

MSVXRBNAPJJEDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
3-prenylated flavan
4'-prenylated 2-arybenzofuran
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Ketone
Ether
Oxirane
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036637)

Cellular substructure

Membrane (HMDB: HMDB0036637)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036637)

Source

Exogenous

Food

Food (HMDB: HMDB0036637)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036637)

Not Available

Nutrient (HMDB: HMDB0036637)

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	0.09 g/L	ALOGPS
logP	4.6	ALOGPS
logP	5.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.79 m³·mol⁻¹	ChemAxon
Polarizability	60.95 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.324	31661259
DarkChem	[M-H]-	228.838	31661259
DeepCCS	[M-2H]-	262.398	30932474
DeepCCS	[M+Na]+	236.587	30932474
AllCCS	[M+H]+	241.4	32859911
AllCCS	[M+H-H2O]+	239.9	32859911
AllCCS	[M+NH4]+	242.8	32859911
AllCCS	[M+Na]+	243.2	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	227.4	32859911
AllCCS	[M+HCOO]-	228.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran Q	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1	7154.2	Standard polar	33892256
Mulberrofuran Q	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1	4994.2	Standard non polar	33892256
Mulberrofuran Q	CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1	5913.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran Q,1TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5620.7	Semi standard non polar	33892256
Mulberrofuran Q,1TMS,isomer #2	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5580.8	Semi standard non polar	33892256
Mulberrofuran Q,1TMS,isomer #3	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5612.6	Semi standard non polar	33892256
Mulberrofuran Q,1TMS,isomer #4	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5523.3	Semi standard non polar	33892256
Mulberrofuran Q,1TMS,isomer #5	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5636.7	Semi standard non polar	33892256
Mulberrofuran Q,1TMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5459.1	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5538.2	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #10	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5517.6	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5430.0	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5287.8	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5480.0	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5285.7	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5334.4	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5442.2	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5497.0	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5484.9	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5316.4	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5514.1	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5432.7	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #8	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5478.3	Semi standard non polar	33892256
Mulberrofuran Q,2TMS,isomer #9	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5395.4	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5338.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #10	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5253.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5321.5	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5350.5	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5266.3	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5270.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5201.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #16	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5222.4	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #17	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5320.1	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #18	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5163.3	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #19	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5087.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5368.5	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #20	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5148.5	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5365.9	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5200.4	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5289.6	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5288.5	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #7	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5125.0	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #8	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5333.7	Semi standard non polar	33892256
Mulberrofuran Q,3TMS,isomer #9	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5161.4	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5241.7	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #10	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5094.9	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5201.9	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5064.9	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5086.3	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5011.1	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	4985.5	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5211.3	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5027.4	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5265.0	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	5068.3	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #6	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5131.7	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #7	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O[Si](C)(C)C)=C1C3C2=O	5181.2	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #8	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C	4983.7	Semi standard non polar	33892256
Mulberrofuran Q,4TMS,isomer #9	CC12CC(C3=CC=C(O[Si](C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C)=C1C3=C2O[Si](C)(C)C	5051.2	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5859.5	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #2	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5838.9	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #3	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5853.6	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #4	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5786.4	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #5	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5874.8	Semi standard non polar	33892256
Mulberrofuran Q,1TBDMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5737.2	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #1	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	6007.3	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #10	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5994.8	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #11	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5903.5	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #12	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5788.8	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #13	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5953.4	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #14	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5767.9	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #15	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5838.3	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #2	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3C2=O	5915.7	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #3	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O)=C1C3C2=O	5956.6	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #4	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5938.7	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #5	CC12CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O)=C1C3=C2O[Si](C)(C)C(C)(C)C	5801.1	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #6	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5980.8	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #7	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5885.5	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #8	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3C2=O	5928.0	Semi standard non polar	33892256
Mulberrofuran Q,2TBDMS,isomer #9	CC12CC(C3=CC=C(O)C=C3O1)C13OC1(C1=CC=C(O)C=C1O)OC1=CC(C4=CC5=CC=C(O)C=C5O4)=CC(O[Si](C)(C)C(C)(C)C)=C1C3=C2O[Si](C)(C)C(C)(C)C	5856.6	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 - Mulberrofuran Q GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900030000-79a8b7285622d64a2fd0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (1 TMS) - 70eV, Positive	splash10-001j-0090002000-9c99cd358c3878a3a002	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS ("Mulberrofuran Q,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran Q GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - Mulberrofuran Q 10V, Positive-QTOF	splash10-0006-0000090000-fa0f3fd6bd79c4bc3ebd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 20V, Positive-QTOF	splash10-01tc-0310290000-235a8b7eb2505d7b8b51	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 40V, Positive-QTOF	splash10-03di-5900120000-b866f8c347b33bd06c4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 10V, Negative-QTOF	splash10-052f-0400190000-0002618c1b653a325553	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 20V, Negative-QTOF	splash10-00dl-0211090000-052edd632ec1e655d7f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 40V, Negative-QTOF	splash10-0abc-1982020000-e37f3e3abee6df829d9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 10V, Positive-QTOF	splash10-0006-0000090000-1dcd17a828bd39578e67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 20V, Positive-QTOF	splash10-0006-0100290000-9c84ab11424b95d220bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 40V, Positive-QTOF	splash10-001l-1000690000-79575e5ed64abca02884	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 10V, Negative-QTOF	splash10-0006-0000090000-c1f4eb1c85da8049a688	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 20V, Negative-QTOF	splash10-0006-0100390000-c45481720645e1146858	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran Q 40V, Negative-QTOF	splash10-003u-7700980000-aa5f2b70b27879ba2182	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB015557

KNApSAcK ID

Not Available

Chemspider ID

4478126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Mulberrofuran Q (HMDB0036637)

MOL for HMDB0036637 (Mulberrofuran Q)

3D MOL for HMDB0036637 (Mulberrofuran Q)

3D SDF for HMDB0036637 (Mulberrofuran Q)

3D-SDF for HMDB0036637 (Mulberrofuran Q)

PDB for HMDB0036637 (Mulberrofuran Q)

3D PDB for HMDB0036637 (Mulberrofuran Q)

SMILES for HMDB0036637 (Mulberrofuran Q)

INCHI for HMDB0036637 (Mulberrofuran Q)

Structure for HMDB0036637 (Mulberrofuran Q)

3D Structure for HMDB0036637 (Mulberrofuran Q)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra