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 18:45:37 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033985

Secondary Accession Numbers

HMDB33985

Metabolite Identification

Common Name

Mulberrofuran S

Description

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

Structure

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


  Mrv0541 05061307292D          

 43 50  0  0  0  0            999 V2000
   -1.3874    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -5.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    5.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    3.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    4.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 41  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0033985
     RDKit          3D
Mulberrofuran S
 67 74  0  0  0  0  0  0  0  0999 V2000
   -2.4339    2.2035    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.7174    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.8457    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.7790    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.4413    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.5257    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.7581   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -3.4461    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -4.5897    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -5.0743   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -6.2305   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -4.4025   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.2672   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -2.6039   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.5031   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.4154   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.4531   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.6258   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.5914   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.4811   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -0.0971   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -0.7042   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.0167   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    1.3075   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    2.0095   -0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    1.9070   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    1.1982   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    1.5566   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.7877    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.8675    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    3.0534    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.7687    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.3367    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.6168   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.1754   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.0106   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.3202   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    3.2083   -2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    2.7588   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    1.9141    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    2.4481    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2890    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.3268    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.3573    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4893    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    3.1436    3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.8072    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1376    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -5.1114    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -6.0760   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -4.8091   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.9451   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.3686   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.4622   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655   -1.7085   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133   -0.4528   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998    2.5602   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    2.9154   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    2.6041    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    3.8410    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -1.2831    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.8309   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.6561   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    3.2423   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    3.7827   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.3340    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    0.1459    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 33 42  1  0
 42 43  1  0
 41  2  1  0
 42  2  1  0
 32  4  1  0
 40 34  1  0
 13  7  1  0
 32 16  1  0
 28 19  1  0
 27 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
 42 66  1  0
 43 67  1  0
M  END


  Mrv0541 05061307292D          

 43 50  0  0  0  0            999 V2000
   -1.3874    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -5.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    5.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    3.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    4.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 41  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3

> <INCHI_KEY>
MINVTMPFZNRNNP-UHFFFAOYSA-N

> <FORMULA>
C34H24O9

> <MOLECULAR_WEIGHT>
576.549

> <EXACT_MASS>
576.142032366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.26348876796525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.484028827666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.722771430680272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.244238013738592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0337657852557007

> <JCHEM_POLAR_SURFACE_AREA>
152.98000000000002

> <JCHEM_REFRACTIVITY>
157.33139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033985
     RDKit          3D
Mulberrofuran S
 67 74  0  0  0  0  0  0  0  0999 V2000
   -2.4339    2.2035    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.7174    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.8457    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.7790    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.4413    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.5257    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.7581   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -3.4461    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -4.5897    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -5.0743   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -6.2305   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -4.4025   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.2672   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -2.6039   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.5031   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.4154   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.4531   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.6258   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.5914   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.4811   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -0.0971   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -0.7042   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.0167   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    1.3075   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    2.0095   -0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    1.9070   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    1.1982   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    1.5566   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.7877    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.8675    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    3.0534    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.7687    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.3367    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.6168   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.1754   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.0106   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.3202   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    3.2083   -2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    2.7588   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    1.9141    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    2.4481    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2890    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.3268    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.3573    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4893    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    3.1436    3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.8072    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1376    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -5.1114    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -6.0760   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -4.8091   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.9451   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.3686   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.4622   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655   -1.7085   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133   -0.4528   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998    2.5602   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    2.9154   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    2.6041    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    3.8410    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -1.2831    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.8309   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.6561   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    3.2423   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    3.7827   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.3340    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    0.1459    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 33 42  1  0
 42 43  1  0
 41  2  1  0
 42  2  1  0
 32  4  1  0
 40 34  1  0
 13  7  1  0
 32 16  1  0
 28 19  1  0
 27 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
 42 66  1  0
 43 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.590   0.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.617   1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.019   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.099   4.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.639   4.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.190  -9.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.983  -7.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.237  -6.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.738  -5.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.508  -4.214   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.247  -5.097   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.697  -6.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.904  -7.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.650  -9.237   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.857 -10.557   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.004   5.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.343   4.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.663   5.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.010   4.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.037   2.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.717   2.039   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.370   2.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.050   1.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.297   2.738   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.272   4.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.711   3.819   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.617   5.261   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.330   5.165   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.077   0.452   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.243  -0.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.216  -1.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.536  -2.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.883  -1.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.910  -0.388   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.257   0.358   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.124  10.603   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.003   5.969   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.232   5.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.119   6.723   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.155   8.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.161   9.064   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.512   8.325   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.548   6.786   0.000  0.00  0.00           C+0
CONECT    1    2   30   34                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26   37                                             
CONECT    5    4                                                            
CONECT    6    7   14                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12    8   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24    2   23   25                                                  
CONECT   25   24   26   38                                                  
CONECT   26    4   25   27                                                  
CONECT   27   26                                                            
CONECT   28   19                                                            
CONECT   29   23   30                                                       
CONECT   30    1   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   10   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34    1   33   35                                                  
CONECT   35   34                                                            
CONECT   36   41                                                            
CONECT   37    4   43                                                       
CONECT   38   25   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   36   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   37   38   42                                                  
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

COMPND    HMDB0033985
HETATM    1  C1  UNL     1      -2.434   2.204   3.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.644   1.717   2.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.456   1.846   1.264  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.864   0.779   0.801  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.655  -0.441   0.501  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.142  -1.526   0.004  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.888  -2.758  -0.305  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.608  -3.446   0.633  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.338  -4.590   0.349  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.356  -5.074  -0.920  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.088  -6.231  -1.231  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.633  -4.402  -1.908  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.917  -3.267  -1.594  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.205  -2.604  -2.566  1.00  0.00           O  
HETATM   15  O3  UNL     1       0.246  -1.503  -0.252  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.068  -0.415  -0.005  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.415  -0.453  -0.272  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.221   0.626  -0.022  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.664   0.591  -0.306  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.351  -0.481  -0.834  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.674  -0.097  -0.940  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.830  -0.704  -1.383  1.00  0.00           C  
HETATM   23  C20 UNL     1       9.009   0.017  -1.337  1.00  0.00           C  
HETATM   24  C21 UNL     1       9.043   1.308  -0.865  1.00  0.00           C  
HETATM   25  O4  UNL     1      10.238   2.009  -0.830  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.892   1.907  -0.426  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.709   1.198  -0.466  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.499   1.557  -0.106  1.00  0.00           O  
HETATM   29  C24 UNL     1       2.671   1.788   0.515  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.322   1.868   0.798  1.00  0.00           C  
HETATM   31  O6  UNL     1       0.877   3.053   1.328  1.00  0.00           O  
HETATM   32  C26 UNL     1       0.552   0.769   0.531  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.104  -0.337   0.789  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.784   0.617  -0.119  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.180   0.175  -1.372  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.827   1.011  -2.259  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.101   2.320  -1.922  1.00  0.00           C  
HETATM   38  O7  UNL     1      -5.746   3.208  -2.765  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.707   2.759  -0.676  1.00  0.00           C  
HETATM   40  C33 UNL     1      -4.057   1.914   0.211  1.00  0.00           C  
HETATM   41  O8  UNL     1      -3.686   2.448   1.470  1.00  0.00           O  
HETATM   42  C34 UNL     1      -3.155   0.289   2.200  1.00  0.00           C  
HETATM   43  O9  UNL     1      -4.499   0.327   2.544  1.00  0.00           O  
HETATM   44  H1  UNL     1      -1.356   2.357   3.801  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.820   1.489   4.322  1.00  0.00           H  
HETATM   46  H3  UNL     1      -3.001   3.144   3.697  1.00  0.00           H  
HETATM   47  H4  UNL     1      -1.105   2.807   0.983  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.621  -3.138   1.664  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.903  -5.111   1.134  1.00  0.00           H  
HETATM   50  H7  UNL     1      -5.066  -6.076  -1.520  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.662  -4.809  -2.916  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.201  -2.945  -3.519  1.00  0.00           H  
HETATM   53  H10 UNL     1       2.853  -1.369  -0.695  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.977  -1.462  -1.127  1.00  0.00           H  
HETATM   55  H12 UNL     1       7.766  -1.709  -1.743  1.00  0.00           H  
HETATM   56  H13 UNL     1       9.913  -0.453  -1.682  1.00  0.00           H  
HETATM   57  H14 UNL     1      10.500   2.560  -1.642  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.876   2.915  -0.049  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.344   2.604   0.693  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.465   3.841   1.513  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.628  -1.283   0.843  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.997  -0.831  -1.695  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.135   0.656  -3.242  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.759   3.242  -2.696  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.918   3.783  -0.404  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.623  -0.334   2.922  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.106   0.146   1.775  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   41   42
CONECT    3    4    4   47
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   15
CONECT    7    8    8   13
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   11   12
CONECT   11   50
CONECT   12   13   13   51
CONECT   13   14
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   32
CONECT   17   18   53
CONECT   18   19   29   29
CONECT   19   20   20   28
CONECT   20   21   54
CONECT   21   22   22   27
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   25   26
CONECT   25   57
CONECT   26   27   27   58
CONECT   27   28
CONECT   29   30   59
CONECT   30   31   32   32
CONECT   31   60
CONECT   33   34   42   61
CONECT   34   35   35   40
CONECT   35   36   62
CONECT   36   37   37   63
CONECT   37   38   39
CONECT   38   64
CONECT   39   40   40   65
CONECT   40   41
CONECT   42   43   66
CONECT   43   67
END

HMDB0033985
     RDKit          3D
Mulberrofuran S
 67 74  0  0  0  0  0  0  0  0999 V2000
   -2.4339    2.2035    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.7174    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.8457    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.7790    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.4413    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.5257    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.7581   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -3.4461    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -4.5897    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -5.0743   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -6.2305   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -4.4025   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -3.2672   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -2.6039   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.5031   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.4154   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.4531   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.6258   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.5914   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.4811   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -0.0971   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -0.7042   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.0167   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    1.3075   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    2.0095   -0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    1.9070   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    1.1982   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    1.5566   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.7877    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.8675    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    3.0534    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.7687    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.3367    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.6168   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.1754   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.0106   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.3202   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    3.2083   -2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    2.7588   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    1.9141    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    2.4481    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2890    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.3268    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.3573    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4893    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    3.1436    3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.8072    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1376    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -5.1114    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -6.0760   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -4.8091   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.9451   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.3686   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.4622   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655   -1.7085   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133   -0.4528   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998    2.5602   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    2.9154   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    2.6041    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    3.8410    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -1.2831    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.8309   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.6561   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    3.2423   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    3.7827   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.3340    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    0.1459    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 33 42  1  0
 42 43  1  0
 41  2  1  0
 42  2  1  0
 32  4  1  0
 40 34  1  0
 13  7  1  0
 32 16  1  0
 28 19  1  0
 27 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
 42 66  1  0
 43 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₉

Average Molecular Weight

576.549

Monoisotopic Molecular Weight

576.142032366

IUPAC Name

3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol

Traditional Name

3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol

CAS Registry Number

125090-76-8

SMILES

CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3

InChI Key

MINVTMPFZNRNNP-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
4'-prenylated 2-arybenzofuran
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Benzopyran
Chromane
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033985)

Cellular substructure

Membrane (HMDB: HMDB0033985)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033985)

Source

Exogenous

Food

Food (HMDB: HMDB0033985)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033985)

Not Available

Nutrient (HMDB: HMDB0033985)

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	0.077 g/L	ALOGPS
logP	5.03	ALOGPS
logP	4.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.33 m³·mol⁻¹	ChemAxon
Polarizability	60.26 Å³	ChemAxon
Number of Rings	8	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
DeepCCS	[M-2H]-	264.088	30932474
DeepCCS	[M+Na]+	238.393	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	239.6	32859911
AllCCS	[M+NH4]+	242.8	32859911
AllCCS	[M+Na]+	243.2	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	224.1	32859911
AllCCS	[M+HCOO]-	225.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran S	CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1	7388.0	Standard polar	33892256
Mulberrofuran S	CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1	4148.4	Standard non polar	33892256
Mulberrofuran S	CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1	5904.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran S,1TMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5663.6	Semi standard non polar	33892256
Mulberrofuran S,1TMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5664.3	Semi standard non polar	33892256
Mulberrofuran S,1TMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5647.6	Semi standard non polar	33892256
Mulberrofuran S,1TMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5662.6	Semi standard non polar	33892256
Mulberrofuran S,1TMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5622.8	Semi standard non polar	33892256
Mulberrofuran S,1TMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5693.8	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5580.7	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #10	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5577.8	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #11	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5547.2	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #12	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5538.7	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #13	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5572.7	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #14	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5496.0	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #15	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5541.1	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5498.1	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5510.6	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5541.2	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5509.0	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5553.8	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #7	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5520.8	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #8	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5507.5	Semi standard non polar	33892256
Mulberrofuran S,2TMS,isomer #9	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5562.8	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5420.4	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #10	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5362.6	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #11	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5376.3	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #12	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5385.8	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #13	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5421.1	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #14	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5316.9	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #15	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5400.9	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #16	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5365.8	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #17	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5427.9	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #18	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5439.3	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #19	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5378.7	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5452.8	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #20	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5409.7	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5450.6	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5395.0	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5350.8	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5386.5	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #7	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5324.0	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #8	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5371.5	Semi standard non polar	33892256
Mulberrofuran S,3TMS,isomer #9	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5323.3	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5274.9	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #10	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5159.4	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #11	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5198.7	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #12	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5231.3	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #13	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5225.4	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #14	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C	5175.4	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #15	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5274.6	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5280.1	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5208.6	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5278.3	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5236.9	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5231.8	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #7	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O	5213.0	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #8	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5135.6	Semi standard non polar	33892256
Mulberrofuran S,4TMS,isomer #9	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C)C=C3O1)C2O[Si](C)(C)C	5184.9	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O	5881.3	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C(C)(C)C	5907.2	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5881.4	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5892.0	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5879.3	Semi standard non polar	33892256
Mulberrofuran S,1TBDMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5909.7	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #1	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O	6064.4	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #10	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	6034.1	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #11	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	5987.0	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #12	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O	6002.3	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #13	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	6070.3	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #14	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	5984.6	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #15	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O	6014.9	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #2	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O	5983.8	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #3	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O	6002.8	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #4	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O	5994.9	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #5	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O1)C2O[Si](C)(C)C(C)(C)C	6004.7	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #6	CC12C=C3C(=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C(C)(C)C	6046.8	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #7	CC12C=C3C(=C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C(C)(C)C	6005.6	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #8	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6O5)=CC(O)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C(C)(C)C	6006.3	Semi standard non polar	33892256
Mulberrofuran S,2TBDMS,isomer #9	CC12C=C3C(=C(C4=CC=C(O)C=C4O)OC4=CC(C5=CC6=CC=C(O)C=C6O5)=CC(O[Si](C)(C)C(C)(C)C)=C34)C(C3=CC=C(O)C=C3O1)C2O[Si](C)(C)C(C)(C)C	6022.1	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 S GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0101190000-13f51827307dc4daa77d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (1 TMS) - 70eV, Positive	splash10-001i-1410029000-76949a1f5e601e2fd68b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS ("Mulberrofuran S,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran S 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 S 10V, Positive-QTOF	splash10-004i-0001390000-921086b67de179a2faec	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 20V, Positive-QTOF	splash10-0690-0243590000-1706a71f9149c7e6eaf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 40V, Positive-QTOF	splash10-053r-0639610000-decb36972299299267b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 10V, Negative-QTOF	splash10-004i-0000090000-d99b3d01aab71fb39b81	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 20V, Negative-QTOF	splash10-004i-0000090000-815e9b3600d4b687c344	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 40V, Negative-QTOF	splash10-0a4i-2930260000-9bf7b9c53d1d53557b9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 10V, Negative-QTOF	splash10-004i-0000090000-bba5a611c2f9d8d0a909	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 20V, Negative-QTOF	splash10-004i-0000090000-fca6a3feb380ce04cdda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 40V, Negative-QTOF	splash10-0a7j-2100390000-b1459e19227bcf81b145	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 10V, Positive-QTOF	splash10-004i-0000090000-6f8a4864822f80a62f9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 20V, Positive-QTOF	splash10-004i-0000090000-4dee97fb5b59acacdf33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran S 40V, Positive-QTOF	splash10-05ra-0101390000-8e08dc5029bf4cf02e3e	2021-09-24	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

FDB012217

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72549441

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 S (HMDB0033985)

MOL for HMDB0033985 (Mulberrofuran S)

3D MOL for HMDB0033985 (Mulberrofuran S)

3D SDF for HMDB0033985 (Mulberrofuran S)

3D-SDF for HMDB0033985 (Mulberrofuran S)

PDB for HMDB0033985 (Mulberrofuran S)

3D PDB for HMDB0033985 (Mulberrofuran S)

SMILES for HMDB0033985 (Mulberrofuran S)

INCHI for HMDB0033985 (Mulberrofuran S)

Structure for HMDB0033985 (Mulberrofuran S)

3D Structure for HMDB0033985 (Mulberrofuran S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra