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

2021-09-23 20:34:46 UTC

Update Date

2021-09-23 20:34:46 UTC

HMDB ID

HMDB0302773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calceolarioside E

Description

Calceolarioside e belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Calceolarioside e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Calceolarioside e can be found in bitter gourd, which makes calceolarioside e a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223382D          

 43 46  0  0  0  0            999 V2000
    2.8865    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    3.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    3.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    3.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -1.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -3.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -2.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0302773
     RDKit          3D
Calceolarioside E
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.8738    1.1597   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.3100   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.7863   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    2.2289   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    2.3575   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.1396   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    2.3311    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    2.7681    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    2.9816    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    3.0006    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    3.4435    3.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.7928    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.9180   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.4287   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.2955   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.8119    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.8986   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.8799   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.4269   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.8507   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -1.3563   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -0.5480   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6794   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8961   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.9932   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9287    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391    4.0455    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    1.6763    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.6028    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.5629    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -1.2794   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1241   -3.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.0015   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.8295   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.7924   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -2.4734    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.6004    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -3.8686    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -3.6584    1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.0002    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -4.6903    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -4.1569    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -4.6217   -0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.7685   -3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.5455   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.7972   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.1671    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    2.8273    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    3.5842    3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    3.0823    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.4265   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.2557   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    2.0750    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.0466    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    3.6181    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.5558   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -1.6259    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.3917   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.2684   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -1.1986   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.9662   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.9723   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    4.9292    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218    0.7164    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.3829    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -2.3363   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -1.8753   -4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.3664   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.7924   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.5983    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -1.7538    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -4.3902    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -5.2020    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -5.8914    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -5.1611    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -4.8369    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -4.7892   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 12  5  1  0
 33 14  1  0
 42 35  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END


  Mrv0541 02241223382D          

 43 46  0  0  0  0            999 V2000
    2.8865    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    3.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    3.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    3.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -1.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -3.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -2.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302773

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(OC2OCC(O)(CO)C2O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3-

> <INCHI_KEY>
MOOYCEWTRITIQB-UTCJRWHESA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.5606

> <EXACT_MASS>
610.189770418

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
60.17946904529474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.26685197933333415

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.642026566906026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.009851621386701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142379131408876

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
144.20370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302773
     RDKit          3D
Calceolarioside E
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.8738    1.1597   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.3100   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.7863   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    2.2289   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    2.3575   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.1396   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    2.3311    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    2.7681    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    2.9816    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    3.0006    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    3.4435    3.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.7928    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.9180   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.4287   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.2955   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.8119    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.8986   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.8799   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.4269   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.8507   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -1.3563   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -0.5480   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6794   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8961   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.9932   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9287    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391    4.0455    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    1.6763    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.6028    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.5629    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -1.2794   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1241   -3.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.0015   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.8295   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.7924   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -2.4734    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.6004    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -3.8686    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -3.6584    1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.0002    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -4.6903    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -4.1569    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -4.6217   -0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.7685   -3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.5455   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.7972   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.1671    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    2.8273    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    3.5842    3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    3.0823    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.4265   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.2557   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    2.0750    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.0466    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    3.6181    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.5558   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -1.6259    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.3917   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.2684   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -1.1986   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.9662   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.9723   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    4.9292    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218    0.7164    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.3829    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -2.3363   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -1.8753   -4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.3664   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.7924   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.5983    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -1.7538    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -4.3902    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -5.2020    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -5.8914    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -5.1611    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -4.8369    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -4.7892   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 12  5  1  0
 33 14  1  0
 42 35  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.388   4.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.619   5.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.619   7.235   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.619   2.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.388   3.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.002   2.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.848   1.384   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.390   5.695   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.005   4.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.005   3.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.619   2.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.388   3.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.002   2.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.002   1.078   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.617   0.308   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.384   1.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.308   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.153  -1.231   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.231   5.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   4.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   3.386   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.384   2.617   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.390  -2.001   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.005  -1.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.005   0.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.772   1.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.541   0.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.388  -1.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.772  -2.001   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.772  -3.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.617   3.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.384   2.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.231   1.078   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.309  -0.153   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.309  -3.233   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.461  -3.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.384  -2.617   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.231  -4.925   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.001  -6.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.155  -5.541   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.770  -7.235   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.770  -7.235   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.847  -5.541   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5   26                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    2    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   16   21                                                       
CONECT   23   24                                                            
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26    4   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31    6   32                                                       
CONECT   32   21   31   33                                                  
CONECT   33   17   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   36   39   41   43                                             
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0302773
HETATM    1  O1  UNL     1       2.874   1.160  -0.060  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.933   1.310  -1.276  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.969   1.786  -2.130  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.115   2.229  -1.744  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.582   2.358  -0.405  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.966   2.140  -0.201  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.602   2.331   0.975  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.884   2.768   2.069  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.481   2.982   3.304  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.528   3.001   1.931  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.786   3.443   3.030  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.896   2.793   0.693  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.712   0.918  -1.879  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.609   0.429  -1.146  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.596   1.295  -1.244  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.052   1.812   0.131  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.912   2.899  -0.017  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.626   0.880  -2.016  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.974  -0.427  -2.040  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.650  -0.851  -0.944  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.886  -1.356  -1.046  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.999  -0.548  -1.581  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.325   0.679  -0.817  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.799   1.896  -1.111  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.132   2.993  -0.364  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.001   2.929   0.709  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.339   4.046   1.469  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.520   1.676   0.984  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.406   1.603   2.074  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.201   0.563   0.248  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.773  -1.279  -2.386  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.501  -1.124  -3.749  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.421  -1.001  -1.527  1.00  0.00           C  
HETATM   34  O11 UNL     1       0.321  -1.829  -0.409  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.303  -2.792  -0.335  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.037  -2.473   0.836  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.036  -2.600   1.798  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.269  -3.869   1.462  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.086  -3.658   1.390  1.00  0.00           O  
HETATM   40  C27 UNL     1       0.629  -5.000   2.398  1.00  0.00           C  
HETATM   41  O14 UNL     1       0.168  -4.690   3.670  1.00  0.00           O  
HETATM   42  C28 UNL     1       0.788  -4.157   0.059  1.00  0.00           C  
HETATM   43  O15 UNL     1      -0.212  -4.622  -0.773  1.00  0.00           O  
HETATM   44  H1  UNL     1       3.756   1.768  -3.232  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.802   2.546  -2.596  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.548   1.797  -1.043  1.00  0.00           H  
HETATM   47  H4  UNL     1       8.660   2.167   1.145  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.452   2.827   3.445  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.258   3.584   3.902  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.863   3.082   0.694  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.908   0.427  -0.056  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.233   2.256  -1.738  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.171   2.075   0.752  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.617   1.047   0.686  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.690   3.618   0.608  1.00  0.00           H  
HETATM   56  H13 UNL     1      -2.678  -0.556  -2.920  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.202  -1.626   0.016  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.843  -2.392  -1.512  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.908  -0.268  -2.649  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.923  -1.199  -1.550  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.111   1.966  -1.965  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.696   3.972  -0.616  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.949   4.929   1.244  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.822   0.716   2.328  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.649  -0.383   0.526  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.098  -2.336  -2.279  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.092  -1.875  -4.001  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.313  -1.366  -2.077  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.025  -2.792  -1.148  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.420  -2.598   2.824  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.320  -1.754   1.610  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.650  -4.390   1.698  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.701  -5.202   2.350  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.055  -5.891   2.035  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.699  -5.161   3.859  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.649  -4.837   0.128  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.196  -4.789  -1.656  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   12
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   50
CONECT   13   14
CONECT   14   15   33   51
CONECT   15   16   18   52
CONECT   16   17   53   54
CONECT   17   55
CONECT   18   19
CONECT   19   20   31   56
CONECT   20   21
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   24   30
CONECT   24   25   61
CONECT   25   26   26   62
CONECT   26   27   28
CONECT   27   63
CONECT   28   29   30   30
CONECT   29   64
CONECT   30   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   68
CONECT   34   35
CONECT   35   36   42   69
CONECT   36   37
CONECT   37   38   70   71
CONECT   38   39   40   42
CONECT   39   72
CONECT   40   41   73   74
CONECT   41   75
CONECT   42   43   76
CONECT   43   77
END

HMDB0302773
     RDKit          3D
Calceolarioside E
 77 80  0  0  0  0  0  0  0  0999 V2000
    2.8738    1.1597   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.3100   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.7863   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    2.2289   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    2.3575   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.1396   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    2.3311    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    2.7681    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    2.9816    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    3.0006    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    3.4435    3.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.7928    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.9180   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.4287   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.2955   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.8119    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.8986   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.8799   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.4269   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.8507   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -1.3563   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -0.5480   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6794   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8961   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.9932   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9287    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391    4.0455    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    1.6763    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.6028    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.5629    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -1.2794   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1241   -3.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.0015   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.8295   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.7924   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -2.4734    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.6004    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -3.8686    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -3.6584    1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.0002    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -4.6903    3.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -4.1569    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -4.6217   -0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.7685   -3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.5455   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.7972   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.1671    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    2.8273    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    3.5842    3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    3.0823    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.4265   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.2557   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    2.0750    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.0466    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    3.6181    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.5558   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -1.6259    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.3917   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.2684   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -1.1986   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.9662   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.9723   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    4.9292    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218    0.7164    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.3829    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -2.3363   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -1.8753   -4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.3664   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.7924   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.5983    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -1.7538    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -4.3902    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -5.2020    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -5.8914    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -5.1611    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -4.8369    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -4.7892   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 12  5  1  0
 33 14  1  0
 42 35  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₅

Average Molecular Weight

610.5606

Monoisotopic Molecular Weight

610.189770418

IUPAC Name

4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(OC2OCC(O)(CO)C2O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3-

InChI Key

MOOYCEWTRITIQB-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302773)

Food

Gourd

Bitter gourd (FooDB: FOOD00115)

Process

Not Available

Role

Not Available

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
logP	0.48	ALOGPS
logP	0.27	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.2 m³·mol⁻¹	ChemAxon
Polarizability	60.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	231.503	32859911
AllCCS	[M+H-H2O]+	230.496	32859911
AllCCS	[M+Na]+	232.645	32859911
AllCCS	[M+NH4]+	232.396	32859911
AllCCS	[M-H]-	222.363	32859911
AllCCS	[M+Na-2H]-	224.699	32859911
AllCCS	[M+HCOO]-	227.393	32859911
DeepCCS	[M+H]+	227.025	30932474
DeepCCS	[M-H]-	224.974	30932474
DeepCCS	[M-2H]-	258.215	30932474
DeepCCS	[M+Na]+	232.937	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1188 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1350.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	365.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	795.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	723.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	210.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1012.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	250.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 10V, Positive-QTOF	splash10-03di-0711962000-ee1775e5803f81280d3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 20V, Positive-QTOF	splash10-08fr-0902500000-d25d90cc88455e589434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 40V, Positive-QTOF	splash10-090a-1935210000-a9fe57522773966d7889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 10V, Negative-QTOF	splash10-056r-0711964000-d12508a1ce3e3f3070dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 20V, Negative-QTOF	splash10-004i-0923410000-8ab48e4085e390cdd85b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 40V, Negative-QTOF	splash10-01t9-1911000000-696e091e1168a54ba06d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 10V, Positive-QTOF	splash10-03dr-0900315000-c1fbd44f62b956e521a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 20V, Positive-QTOF	splash10-03dr-0900132000-afef00f925971f3411f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 40V, Positive-QTOF	splash10-000i-1910010000-ef49922a39b12649ed50	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 10V, Negative-QTOF	splash10-0a4i-0400209000-36f98dc41fbbc2ec03e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 20V, Negative-QTOF	splash10-008a-0921120000-9954a6553f2bacc65002	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calceolarioside E 40V, Negative-QTOF	splash10-000j-0911100000-75075c53bbfa35389665	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006197

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

Not Available

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

Not Available

Showing metabocard for Calceolarioside E (HMDB0302773)

MOL for HMDB0302773 (Calceolarioside E)

3D MOL for HMDB0302773 (Calceolarioside E)

3D SDF for HMDB0302773 (Calceolarioside E)

3D-SDF for HMDB0302773 (Calceolarioside E)

PDB for HMDB0302773 (Calceolarioside E)

3D PDB for HMDB0302773 (Calceolarioside E)

SMILES for HMDB0302773 (Calceolarioside E)

INCHI for HMDB0302773 (Calceolarioside E)

Structure for HMDB0302773 (Calceolarioside E)

3D Structure for HMDB0302773 (Calceolarioside E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra