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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:36:10 UTC

Update Date

2021-09-26 23:08:16 UTC

HMDB ID

HMDB0254342

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Martynoside

Description

5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. 5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Martynoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Martynoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171502162D          

 46 49  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   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
   -2.8579    2.4750    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
   -2.1434    1.2375    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
   -2.8579   -0.0000    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
   -2.1434   -1.2375    0.0000 O   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
    0.7145   -1.2375    0.0000 O   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
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0254342
     RDKit          3D
Martynoside
 86 89  0  0  0  0  0  0  0  0999 V2000
   -8.8758    3.6800    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    3.8487    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    2.7968    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    1.5907    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    0.5750   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941    0.7175   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.3901   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.3941   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.9937   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -0.4744   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.7703   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.9558    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.0733    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.0385    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.0199    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4633   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.9515   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    0.9419    1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339    1.3835   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    1.8575   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    2.2262   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    2.0673    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.4719    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.0398    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    3.4381    2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    3.2129    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    3.7889   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    3.9735   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    2.8139   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.3996   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -2.1002   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -3.2287    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -4.4130   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -4.7142   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -6.2086   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -4.4183   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -5.4884    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.1934    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.0238   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.2211    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.1621    2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.3896   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.8560   -2.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363    1.9146   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    2.9565   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    4.1841   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941    2.9770    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487    3.2758    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810    4.6305    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7415    1.4640    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193   -0.3464   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.0101   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -0.9570   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7770   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -2.3325   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.4408   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.9801    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.2260    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    2.0083    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -0.2143    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.1374    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.2645   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.0365   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.6299    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.3415    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    3.8451    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    4.2092   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    3.0317   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    4.7794   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    2.9515   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.8981    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.2728    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -4.2167   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -6.6074   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -6.4163   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -6.7031   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -4.2487   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -6.0715    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.2820    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -2.1214   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -4.2064    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -2.4729    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -2.4076   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    0.1075   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    2.1057   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    4.3959   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
  6 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 42 10  1  0
 29 21  1  0
 40 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 10 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 46 86  1  0
M  END


  Mrv1533004171502162D          

 46 49  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   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
   -2.8579    2.4750    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
   -2.1434    1.2375    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
   -2.8579   -0.0000    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
   -2.1434   -1.2375    0.0000 O   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    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
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   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
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 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 15 30  1  0  0  0  0
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 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254342

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3

> <INCHI_KEY>
WLWAYPFRKDSFCL-UHFFFAOYSA-N

> <FORMULA>
C31H40O15

> <MOLECULAR_WEIGHT>
652.646

> <EXACT_MASS>
652.236720588

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70972572865156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1112134723333347

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.234716193272591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626409127907275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981814819846054

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
157.36770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254342
     RDKit          3D
Martynoside
 86 89  0  0  0  0  0  0  0  0999 V2000
   -8.8758    3.6800    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    3.8487    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    2.7968    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    1.5907    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    0.5750   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941    0.7175   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.3901   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.3941   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.9937   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -0.4744   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.7703   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.9558    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.0733    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.0385    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1050    0.1374    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.2645   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.0365   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.6299    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.3415    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    3.8451    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8238   -6.6074   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9105   -3.2820    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1050   -2.4729    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -2.4076   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4475    4.3959   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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 44 85  1  0
 46 86  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21                                                       
CONECT   30   15   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40                                                            
CONECT   42   30   10   43                                                  
CONECT   43   42                                                            
CONECT   44    6   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0254342
HETATM    1  C1  UNL     1      -8.876   3.680   2.030  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.659   3.849   1.327  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.141   2.797   0.555  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.812   1.591   0.474  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.277   0.575  -0.293  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.094   0.717  -0.986  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.577  -0.390  -1.806  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.765  -1.394  -1.071  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.624  -0.994  -0.461  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.625  -0.474  -1.232  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.250   0.770  -0.867  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.461   0.956   0.216  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.194   1.073   1.543  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.937  -0.038   1.869  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.290   0.020   0.365  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.712   0.463  -0.548  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.966   0.952  -0.075  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.071   0.942   1.147  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.934   1.384  -1.017  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.113   1.857  -1.039  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.144   2.226  -0.116  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.067   2.067   1.230  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.120   2.472   2.059  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.263   3.040   1.547  1.00  0.00           C  
HETATM   25  O7  UNL     1       8.303   3.438   2.374  1.00  0.00           O  
HETATM   26  C19 UNL     1       7.369   3.213   0.188  1.00  0.00           C  
HETATM   27  O8  UNL     1       8.525   3.789  -0.340  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.645   3.974  -1.753  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.336   2.814  -0.598  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.625  -1.400  -0.006  1.00  0.00           C  
HETATM   31  O9  UNL     1       0.553  -2.100  -0.257  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.648  -3.229   0.516  1.00  0.00           C  
HETATM   33  O10 UNL     1       0.667  -4.413  -0.181  1.00  0.00           O  
HETATM   34  C24 UNL     1       1.794  -4.714  -0.867  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.781  -6.209  -1.167  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.086  -4.418  -0.186  1.00  0.00           C  
HETATM   37  O11 UNL     1       3.555  -5.488   0.573  1.00  0.00           O  
HETATM   38  C27 UNL     1       3.067  -3.193   0.676  1.00  0.00           C  
HETATM   39  O12 UNL     1       3.267  -2.024  -0.010  1.00  0.00           O  
HETATM   40  C28 UNL     1       1.794  -3.221   1.490  1.00  0.00           C  
HETATM   41  O13 UNL     1       1.704  -2.162   2.383  1.00  0.00           O  
HETATM   42  C29 UNL     1      -1.410  -1.390  -1.308  1.00  0.00           C  
HETATM   43  O14 UNL     1      -0.568  -0.856  -2.282  1.00  0.00           O  
HETATM   44  C30 UNL     1      -5.436   1.915  -0.901  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.960   2.956  -0.130  1.00  0.00           C  
HETATM   46  O15 UNL     1      -5.315   4.184  -0.023  1.00  0.00           O  
HETATM   47  H1  UNL     1      -8.794   2.977   2.867  1.00  0.00           H  
HETATM   48  H2  UNL     1      -9.649   3.276   1.320  1.00  0.00           H  
HETATM   49  H3  UNL     1      -9.281   4.631   2.403  1.00  0.00           H  
HETATM   50  H4  UNL     1      -8.742   1.464   1.012  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.819  -0.346  -0.336  1.00  0.00           H  
HETATM   52  H6  UNL     1      -5.056  -0.010  -2.735  1.00  0.00           H  
HETATM   53  H7  UNL     1      -6.456  -0.957  -2.242  1.00  0.00           H  
HETATM   54  H8  UNL     1      -5.441  -1.777  -0.238  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.620  -2.332  -1.690  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.992  -0.441  -2.299  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.986   1.980   0.086  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.457   1.226   2.361  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.824   2.008   1.556  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.905  -0.214   2.841  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.105   0.137   1.381  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.508   1.264  -2.104  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.440   2.036  -2.153  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.225   1.630   1.723  1.00  0.00           H  
HETATM   65  H19 UNL     1       6.048   2.342   3.124  1.00  0.00           H  
HETATM   66  H20 UNL     1       9.113   3.845   1.965  1.00  0.00           H  
HETATM   67  H21 UNL     1       9.678   4.209  -2.039  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.370   3.032  -2.302  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.967   4.779  -2.099  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.422   2.951  -1.657  1.00  0.00           H  
HETATM   71  H25 UNL     1      -1.253  -1.898   0.773  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.282  -3.273   1.157  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.786  -4.217  -1.877  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.824  -6.607  -1.202  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.225  -6.416  -2.099  1.00  0.00           H  
HETATM   76  H30 UNL     1       1.226  -6.703  -0.344  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.853  -4.249  -0.981  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.856  -6.071   0.915  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.911  -3.282   1.421  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.891  -2.121  -0.907  1.00  0.00           H  
HETATM   81  H35 UNL     1       1.774  -4.206   2.017  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.105  -2.473   3.233  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.679  -2.408  -1.622  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.726   0.107  -2.355  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.504   2.106  -1.428  1.00  0.00           H  
HETATM   86  H40 UNL     1      -4.448   4.396  -0.486  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   44
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10
CONECT   10   11   42   56
CONECT   11   12
CONECT   12   13   15   57
CONECT   13   14   58   59
CONECT   14   60
CONECT   15   16   30   61
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   62
CONECT   20   21   63
CONECT   21   22   22   29
CONECT   22   23   64
CONECT   23   24   24   65
CONECT   24   25   26
CONECT   25   66
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   67   68   69
CONECT   29   70
CONECT   30   31   42   71
CONECT   31   32
CONECT   32   33   40   72
CONECT   33   34
CONECT   34   35   36   73
CONECT   35   74   75   76
CONECT   36   37   38   77
CONECT   37   78
CONECT   38   39   40   79
CONECT   39   80
CONECT   40   41   81
CONECT   41   82
CONECT   42   43   83
CONECT   43   84
CONECT   44   45   45   85
CONECT   45   46
CONECT   46   86
END

HMDB0254342
     RDKit          3D
Martynoside
 86 89  0  0  0  0  0  0  0  0999 V2000
   -8.8758    3.6800    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    3.8487    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    2.7968    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    1.5907    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    0.5750   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941    0.7175   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.3901   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.3941   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.9937   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -0.4744   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.7703   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.9558    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.0733    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.0385    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.0199    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4633   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.9515   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    0.9419    1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339    1.3835   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    1.8575   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    2.2262   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    2.0673    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.4719    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.0398    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    3.4381    2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    3.2129    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    3.7889   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    3.9735   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    2.8139   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.3996   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -2.1002   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -3.2287    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -4.4130   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -4.7142   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -6.2086   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -4.4183   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -5.4884    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.1934    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.0238   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.2211    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.1621    2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.3896   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.8560   -2.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363    1.9146   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    2.9565   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    4.1841   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941    2.9770    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487    3.2758    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810    4.6305    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7415    1.4640    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193   -0.3464   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.0101   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -0.9570   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7770   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -2.3325   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.4408   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.9801    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.2260    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    2.0083    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -0.2143    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.1374    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.2645   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.0365   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.6299    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.3415    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    3.8451    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    4.2092   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    3.0317   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    4.7794   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    2.9515   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.8981    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.2728    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -4.2167   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -6.6074   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -6.4163   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -6.7031   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -4.2487   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -6.0715    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.2820    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -2.1214   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -4.2064    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -2.4729    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -2.4076   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    0.1075   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    2.1057   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    4.3959   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6  7  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₄₀O₁₅

Average Molecular Weight

652.646

Monoisotopic Molecular Weight

652.236720588

IUPAC Name

5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O

InChI Identifier

InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3

InChI Key

WLWAYPFRKDSFCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Leucoanthocyanidins

Alternative Parents

Substituents

Leucoanthocyanidin-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
4-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.07	ALOGPS
logP	1.11	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	157.37 m³·mol⁻¹	ChemAxon
Polarizability	65.71 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
DeepCCS	[M+H]+	238.47	30932474
DeepCCS	[M-H]-	236.121	30932474
DeepCCS	[M-2H]-	269.361	30932474
DeepCCS	[M+Na]+	244.383	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.5	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.0	32859911
AllCCS	[M-H]-	230.5	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	237.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Martynoside	COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O	6615.1	Standard polar	33892256
Martynoside	COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O	5049.1	Standard non polar	33892256
Martynoside	COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O	5377.2	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 - Martynoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Martynoside GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	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 - Martynoside 10V, Positive-QTOF	splash10-0zg0-0901344000-3606c68f96a50e0ad120	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Martynoside 20V, Positive-QTOF	splash10-0uds-0901100000-d6f0c6cab2477341f14d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Martynoside 40V, Positive-QTOF	splash10-0v09-3910122000-7780be5c0cb9130d7c66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Martynoside 10V, Negative-QTOF	splash10-0udi-0100319000-05235034559c2bc20d5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Martynoside 20V, Negative-QTOF	splash10-0udi-1900434000-6992f06ea3c60f31fbd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Martynoside 40V, Negative-QTOF	splash10-001j-0900000000-410d6ffe8dcc128ad158	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

72725940

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Martynoside (HMDB0254342)

MOL for HMDB0254342 (Martynoside)

3D MOL for HMDB0254342 (Martynoside)

3D SDF for HMDB0254342 (Martynoside)

3D-SDF for HMDB0254342 (Martynoside)

PDB for HMDB0254342 (Martynoside)

3D PDB for HMDB0254342 (Martynoside)

SMILES for HMDB0254342 (Martynoside)

INCHI for HMDB0254342 (Martynoside)

Structure for HMDB0254342 (Martynoside)

3D Structure for HMDB0254342 (Martynoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra