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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:11 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040680

Secondary Accession Numbers

HMDB40680

Metabolite Identification

Common Name

Melitric acid B

Description

Melitric acid B, also known as melitrate b, 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. Melitric acid B has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, black tea, red tea, and herbal tea. This could make melitric acid b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melitric acid B.

Structure

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


  Mrv0541 05061312022D          

 38 41  0  0  0  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25  8  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
M  END

HMDB0040680
     RDKit          3D
Melitric acid B
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.4187    2.7997    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.1776   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.5659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.6391    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    1.0531    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    1.2195    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.7005    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.0223    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.1923   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.3352   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.9158   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -1.4760   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -2.1284   -3.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.2661   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -1.7594   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.5911   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -0.4030    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.2967    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.3751    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2444    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7133   -2.5621    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -3.6072    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.6801    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.5428   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.0745   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    2.6231   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.5453   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.3895   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.6673   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -1.7389    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -1.8149    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -2.9080    2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -0.7236    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8086    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    0.3598    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    3.6262   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    3.8600   -2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    4.3368   -2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.0310   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.1982    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.7892    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8430    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.1794   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -2.3220   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    0.4470    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981    0.6345    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4087   -2.0198    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781   -4.4760    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741   -3.6261   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    3.1313   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.1728   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    1.9841   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.6900   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -2.5575   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -3.6728    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248   -0.0939    3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.1646    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    5.3009   -2.6053 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 26 36  1  0
 36 37  2  0
 36 38  1  0
 10  5  1  0
 23 16  1  0
 35 28  1  0
 24  8  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
 34 56  1  0
 35 57  1  0
 38 58  1  0
M  END


  Mrv0541 05061312022D          

 38 41  0  0  0  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25  8  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
 38 22  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040680

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-

> <INCHI_KEY>
QKDZPQYDQYXJCV-YIZZYABDSA-N

> <FORMULA>
C27H20O11

> <MOLECULAR_WEIGHT>
520.4411

> <EXACT_MASS>
520.100561482

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.80575396005342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.5161015703333325

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.858814971029464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0481703498078487

> <JCHEM_PKA_STRONGEST_BASIC>
-5.507050271794148

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
132.66799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040680
     RDKit          3D
Melitric acid B
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.4187    2.7997    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.1776   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.5659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.6391    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    1.0531    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    1.2195    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.7005    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.0223    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.1923   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.3352   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.9158   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -1.4760   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -2.1284   -3.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.2661   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -1.7594   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.5911   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -0.4030    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.2967    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.3751    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2444    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7133   -2.5621    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -3.6072    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.6801    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.5428   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.0745   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    2.6231   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.5453   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.3895   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.6673   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -1.7389    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -1.8149    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -2.9080    2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -0.7236    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8086    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    0.3598    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    3.6262   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    3.8600   -2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    4.3368   -2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.0310   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.1982    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.7892    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8430    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.1794   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -2.3220   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    0.4470    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981    0.6345    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4087   -2.0198    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781   -4.4760    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741   -3.6261   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    3.1313   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.1728   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    1.9841   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.6900   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -2.5575   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -3.6728    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248   -0.0939    3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.1646    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    5.3009   -2.6053 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 26 36  1  0
 36 37  2  0
 36 38  1  0
 10  5  1  0
 23 16  1  0
 35 28  1  0
 24  8  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
 34 56  1  0
 35 57  1  0
 38 58  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     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   16                                                       
CONECT    3    7   14                                                       
CONECT    4    8   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7    3   21                                                       
CONECT    8    4   25                                                       
CONECT    9   15   19                                                       
CONECT   10   16   20                                                       
CONECT   11   14   22                                                       
CONECT   12   15   23                                                       
CONECT   13   16   24                                                       
CONECT   14    3    4   11                                                  
CONECT   15    1    9   12                                                  
CONECT   16    2   10   13                                                  
CONECT   17    5   19   28                                                  
CONECT   18    6   20   29                                                  
CONECT   19    9   17   30                                                  
CONECT   20   10   18   31                                                  
CONECT   21    7   22   36                                                  
CONECT   22   11   21   38                                                  
CONECT   23   12   26   37                                                  
CONECT   24   13   27   36                                                  
CONECT   25    8   32   37                                                  
CONECT   26   23   33   34                                                  
CONECT   27   24   35   38                                                  
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36   21   24                                                       
CONECT   37   23   25                                                       
CONECT   38   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0040680
HETATM    1  O1  UNL     1       3.419   2.800   0.842  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.180   2.178  -0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.879   1.566  -0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.896   1.639   0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.430   1.053   0.242  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.374   1.220   1.239  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.648   0.701   1.154  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.036  -0.022   0.043  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.102  -0.192  -0.953  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.806   0.335  -0.869  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.476  -0.916  -2.077  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.745  -1.476  -2.245  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.042  -2.128  -3.286  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.704  -1.266  -1.155  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.924  -1.759  -1.230  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.926  -1.591  -0.192  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.041  -0.403   0.487  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.004  -0.297   1.463  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.834  -1.375   1.743  1.00  0.00           C  
HETATM   20  O4  UNL     1      -9.797  -1.244   2.729  1.00  0.00           O  
HETATM   21  C17 UNL     1      -8.713  -2.562   1.057  1.00  0.00           C  
HETATM   22  O5  UNL     1      -9.564  -3.607   1.372  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.753  -2.680   0.079  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.323  -0.543  -0.037  1.00  0.00           O  
HETATM   25  O7  UNL     1       4.162   2.075  -1.165  1.00  0.00           O  
HETATM   26  C19 UNL     1       5.463   2.623  -1.048  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.464   1.545  -1.329  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.393   0.390  -0.421  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.581  -0.667  -0.737  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.532  -1.739   0.125  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.255  -1.815   1.293  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.197  -2.908   2.159  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.074  -0.724   1.589  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.799  -0.809   2.770  1.00  0.00           O  
HETATM   35  C26 UNL     1       7.140   0.360   0.744  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.592   3.626  -2.164  1.00  0.00           C  
HETATM   37  O10 UNL     1       4.664   3.860  -2.979  1.00  0.00           O  
HETATM   38  O11 UNL     1       6.770   4.337  -2.324  1.00  0.00           O  
HETATM   39  H1  UNL     1       1.695   1.031  -1.381  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.150   2.198   1.329  1.00  0.00           H  
HETATM   41  H3  UNL     1      -1.077   1.789   2.122  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.383   0.843   1.956  1.00  0.00           H  
HETATM   43  H5  UNL     1      -0.112   0.179  -1.664  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.160  -2.322  -2.143  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.389   0.447   0.264  1.00  0.00           H  
HETATM   46  H8  UNL     1      -8.098   0.635   1.999  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.409  -2.020   2.944  1.00  0.00           H  
HETATM   48  H10 UNL     1      -9.478  -4.476   0.873  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.674  -3.626  -0.451  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.575   3.131  -0.084  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.257   1.173  -2.366  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.482   1.984  -1.377  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.970  -0.690  -1.648  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.885  -2.557  -0.147  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.593  -3.673   1.907  1.00  0.00           H  
HETATM   56  H18 UNL     1       8.425  -0.094   3.101  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.797   1.165   1.042  1.00  0.00           H  
HETATM   58  H20 UNL     1       6.735   5.301  -2.605  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4    4   39
CONECT    4    5   40
CONECT    5    6    6   10
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   24
CONECT    9   10   10   11
CONECT   10   43
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   24
CONECT   15   16   44
CONECT   16   17   17   23
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   20   47
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   49
CONECT   25   26
CONECT   26   27   36   50
CONECT   27   28   51   52
CONECT   28   29   29   35
CONECT   29   30   53
CONECT   30   31   31   54
CONECT   31   32   33
CONECT   32   55
CONECT   33   34   35   35
CONECT   34   56
CONECT   35   57
CONECT   36   37   37   38
CONECT   38   58
END

HMDB0040680
     RDKit          3D
Melitric acid B
 58 61  0  0  0  0  0  0  0  0999 V2000
    3.4187    2.7997    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.1776   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.5659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.6391    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    1.0531    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    1.2195    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.7005    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.0223    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.1923   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.3352   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.9158   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -1.4760   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -2.1284   -3.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.2661   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -1.7594   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -1.5911   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -0.4030    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.2967    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.3751    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2444    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7133   -2.5621    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -3.6072    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.6801    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.5428   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.0745   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    2.6231   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.5453   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.3895   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.6673   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -1.7389    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -1.8149    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -2.9080    2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -0.7236    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8086    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    0.3598    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    3.6262   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    3.8600   -2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    4.3368   -2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.0310   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.1982    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    1.7892    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8430    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.1794   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600   -2.3220   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    0.4470    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981    0.6345    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4087   -2.0198    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781   -4.4760    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741   -3.6261   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    3.1313   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.1728   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    1.9841   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.6900   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -2.5575   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -3.6728    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248   -0.0939    3.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.1646    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    5.3009   -2.6053 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 26 36  1  0
 36 37  2  0
 36 38  1  0
 10  5  1  0
 23 16  1  0
 35 28  1  0
 24  8  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
 32 55  1  0
 34 56  1  0
 35 57  1  0
 38 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Melitrate b	Generator
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoate	HMDB

Chemical Formula

C₂₇H₂₀O₁₁

Average Molecular Weight

520.4411

Monoisotopic Molecular Weight

520.100561482

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

153765-46-9

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1

InChI Identifier

InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-

InChI Key

QKDZPQYDQYXJCV-YIZZYABDSA-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
3-phenylpropanoic-acid
Benzo-1,4-dioxane
Benzodioxane
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Para-dioxin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040680)

Cellular substructure

Membrane (HMDB: HMDB0040680)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040680)

Source

Exogenous

Food

Food (HMDB: HMDB0040680)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040680)

Not Available

Nutrient (HMDB: HMDB0040680)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	125.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.67 m³·mol⁻¹	ChemAxon
Polarizability	50.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.7	30932474
DeepCCS	[M-H]-	217.741	30932474
DeepCCS	[M-2H]-	250.981	30932474
DeepCCS	[M+Na]+	225.613	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melitric acid B	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1	8001.7	Standard polar	33892256
Melitric acid B	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1	4511.7	Standard non polar	33892256
Melitric acid B	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1	5228.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melitric acid B,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	5045.1	Semi standard non polar	33892256
Melitric acid B,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)=CC=C1O	5092.9	Semi standard non polar	33892256
Melitric acid B,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	5105.0	Semi standard non polar	33892256
Melitric acid B,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	5099.0	Semi standard non polar	33892256
Melitric acid B,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O	5097.0	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	4899.2	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O[Si](C)(C)C	4933.1	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	4880.2	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)OC2=C1	4886.5	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4880.7	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O[Si](C)(C)C)=C4)C(=O)O)C=C3OC2=O)C=C1O	4957.0	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O[Si](C)(C)C)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	4949.7	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)C=C1O[Si](C)(C)C	4941.2	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O	4974.3	Semi standard non polar	33892256
Melitric acid B,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	4972.4	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	4771.7	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	4860.1	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)OC2=C1	4821.2	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4815.0	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)OC2=C1	4809.8	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4799.7	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4772.3	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(=O)O)C=C3OC2=O)C=C1O	4856.9	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #8	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)=CC=C1O	4842.1	Semi standard non polar	33892256
Melitric acid B,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	4832.0	Semi standard non polar	33892256
Melitric acid B,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(=O)OC2=C1	4751.2	Semi standard non polar	33892256
Melitric acid B,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4728.7	Semi standard non polar	33892256
Melitric acid B,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4756.0	Semi standard non polar	33892256
Melitric acid B,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4739.2	Semi standard non polar	33892256
Melitric acid B,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(=O)O)C=C3OC2=O)C=C1O[Si](C)(C)C	4764.6	Semi standard non polar	33892256
Melitric acid B,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)OC2=C1	4697.4	Semi standard non polar	33892256
Melitric acid B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	5373.6	Semi standard non polar	33892256
Melitric acid B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)=CC=C1O	5392.1	Semi standard non polar	33892256
Melitric acid B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	5416.4	Semi standard non polar	33892256
Melitric acid B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	5397.0	Semi standard non polar	33892256
Melitric acid B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O	5399.8	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	5522.0	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O[Si](C)(C)C(C)(C)C	5509.4	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	5498.7	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)OC2=C1	5500.3	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)OC2=C1	5498.3	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)O)C=C3OC2=O)C=C1O	5577.9	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	5577.0	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O)=C4)C(=O)OC3=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	5524.5	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(=O)O)C=C3OC2=O)C=C1O	5599.6	Semi standard non polar	33892256
Melitric acid B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	5608.8	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O)=C3)C(=O)OC2=C1	5576.8	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)C=C1O	5701.3	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)OC2=C1	5715.5	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)OC2=C1	5718.4	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)OC2=C1	5662.5	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)OC2=C1	5665.2	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C2O/C(=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)OC2=C1	5562.8	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)O)C=C3OC2=O)C=C1O	5705.2	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C3O/C(=C\C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)OC3=C2)C(=O)O)=CC=C1O	5658.1	Semi standard non polar	33892256
Melitric acid B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2\OC3=CC=C(/C=C/C(=O)OC(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(=O)O)C=C3OC2=O)=CC=C1O	5685.2	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 - Melitric acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1729100000-932d6c506ecb63a7910a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melitric acid B GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7539012000-ec1b4c39c053a3eee9f9	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 10V, Positive-QTOF	splash10-00e9-0719050000-ba16facf35ccc49427f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 20V, Positive-QTOF	splash10-008a-0922310000-7d14c1d19d6e0c62bf55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 40V, Positive-QTOF	splash10-006t-0900000000-3710547d6e924fe1b48f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 10V, Negative-QTOF	splash10-00or-0935570000-9ec557b2efcf794849b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 20V, Negative-QTOF	splash10-01ya-0924100000-cb413daafd7592fc3669	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 40V, Negative-QTOF	splash10-03di-0910000000-6071748e54a32bf6d55c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 10V, Negative-QTOF	splash10-004r-0401920000-6d51f2af0a7b61c42c77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 20V, Negative-QTOF	splash10-001j-1943110000-ea03ca02b997b4b92bbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 40V, Negative-QTOF	splash10-006t-1493200000-88d2a459dacd5911a220	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 10V, Positive-QTOF	splash10-00di-0009140000-04e630b81061eed0193e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 20V, Positive-QTOF	splash10-00di-0519210000-290fde0abedc3936ae65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitric acid B 40V, Positive-QTOF	splash10-00dj-2889200000-70aebd1b6b6550dd6046	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020478

KNApSAcK ID

Not Available

Chemspider ID

35015000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885401

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 Melitric acid B (HMDB0040680)

MOL for HMDB0040680 (Melitric acid B)

3D MOL for HMDB0040680 (Melitric acid B)

3D SDF for HMDB0040680 (Melitric acid B)

3D-SDF for HMDB0040680 (Melitric acid B)

PDB for HMDB0040680 (Melitric acid B)

3D PDB for HMDB0040680 (Melitric acid B)

SMILES for HMDB0040680 (Melitric acid B)

INCHI for HMDB0040680 (Melitric acid B)

Structure for HMDB0040680 (Melitric acid B)

3D Structure for HMDB0040680 (Melitric acid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra