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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:09:51 UTC

Update Date

2021-09-26 23:12:27 UTC

HMDB ID

HMDB0256632

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Plantamajoside

Description

6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Plantamajoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Plantamajoside 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


  Mrv1533004161523432D          

 45 48  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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 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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -3.5724   -2.8875    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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   -0.4125    0.0000 O   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
    0.0000   -1.6500    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 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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 C   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
    2.8579    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    5.0013   -2.8875    0.0000 O   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
    5.0013   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0256632
     RDKit          3D
Plantamajoside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.6086   -1.6490   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.8589   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.6648   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.1447   -2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -2.0932   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -2.8542   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -3.7841   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -3.9372   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -4.8416   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -3.1999   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -3.3412   -3.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.3034   -3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.0671   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2847   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.6269   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.1178   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.5654   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.0352    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.0422    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.0345    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.7931    2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317   -0.1304    2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.5056    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -2.4778    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -3.8021    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2044    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -5.5226    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -3.2495    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -3.6539   -0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -1.9128    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.5249    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    1.4427    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.0060    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.5371    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    2.7362    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    3.6920    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    4.9762    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    5.8986    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    5.5125    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    5.1310   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    6.4321   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    4.1766   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    4.6643   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.7992   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    2.5932   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.1374   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4743   -5.4202   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -3.9928   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.7446   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -1.0594    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0479   -2.3503   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9898    0.5564    3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.7997    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -0.0716    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488    0.3372    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -2.1921    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -4.5608    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -6.2071    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -4.5949   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8575   -0.3662    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.0487    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.6394   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    3.1276   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    5.3397    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    5.9047    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    6.9392    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    4.8577    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    5.1009   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    7.1190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    4.1048   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    4.4635   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.0690   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.9271    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  5  1  0
 33 14  1  0
 44 35  1  0
 30 23  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
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 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
M  END


  Mrv1533004161523432D          

 45 48  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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 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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -3.5724   -2.8875    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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   -0.4125    0.0000 O   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
    0.0000   -1.6500    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 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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 C   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
    2.8579    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    5.0013   -2.8875    0.0000 O   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
    5.0013   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256632

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2

> <INCHI_KEY>
KFEFLPDKISUVNR-UHFFFAOYSA-N

> <FORMULA>
C29H36O16

> <MOLECULAR_WEIGHT>
640.591

> <EXACT_MASS>
640.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.71952913144122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.22748460633333256

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643117377208727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010183491589894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575295271

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
149.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256632
     RDKit          3D
Plantamajoside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.6086   -1.6490   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.8589   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.6648   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.1447   -2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -2.0932   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -2.8542   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -3.7841   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -3.9372   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -4.8416   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -3.1999   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -3.3412   -3.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.3034   -3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.0671   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9999   -0.6269   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8108    0.0422    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.0345    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.7931    2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317   -0.1304    2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.5056    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -2.4778    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -3.8021    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2044    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -5.5226    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -3.2495    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -3.6539   -0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -1.9128    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.5249    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    1.4427    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.0060    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.5371    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    2.7362    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    3.6920    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    4.9762    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    5.8986    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    5.5125    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    5.1310   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    6.4321   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    4.1766   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    4.6643   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.7992   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    2.5932   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.1374   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.6279   -3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.7980   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -4.3645   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -5.4202   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -3.9928   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.7446   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -1.0594    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.1954   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6404    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -2.3503   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -3.3428   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.8957    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    0.5564    3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.7997    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -0.0716    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488    0.3372    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -2.1921    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -4.5608    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -6.2071    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -4.5949   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -1.2111    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.3662    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.0487    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.6394   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    3.1276   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    5.3397    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    5.9047    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    6.9392    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    4.8577    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    5.1009   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    7.1190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    4.1048   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    4.4635   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.0690   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.9271    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  5  1  0
 33 14  1  0
 44 35  1  0
 30 23  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
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 16 56  1  0
 17 57  1  0
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 21 59  1  0
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 25 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 35 71  1  0
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 38 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   10   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0256632
HETATM    1  O1  UNL     1       1.609  -1.649  -0.459  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.485  -0.859  -1.424  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.376  -0.665  -2.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.493  -1.145  -2.880  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.464  -2.093  -2.474  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.417  -2.854  -1.352  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.408  -3.784  -1.002  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.472  -3.937  -1.822  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.480  -4.842  -1.526  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.565  -3.200  -2.955  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.661  -3.341  -3.822  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.601  -2.303  -3.284  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.277  -0.067  -1.394  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.581  -0.285  -0.312  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.000  -0.627  -0.713  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.143  -2.118  -0.900  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.070  -2.565  -1.682  1.00  0.00           O  
HETATM   18  O6  UNL     1      -2.972  -0.035   0.032  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.811   0.042   1.385  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.639   1.034   1.859  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.509   0.793   2.841  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.632  -0.130   2.586  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.375  -1.506   2.212  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.115  -2.478   3.149  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.924  -3.802   2.826  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.992  -4.204   1.498  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.804  -5.523   1.154  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.250  -3.249   0.546  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.318  -3.654  -0.769  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.440  -1.913   0.899  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.391   0.525   1.784  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.425   1.443   2.797  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.747   1.006   0.523  1.00  0.00           C  
HETATM   34  O11 UNL     1       0.500   1.537   0.686  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.720   2.736   0.065  1.00  0.00           C  
HETATM   36  O12 UNL     1       0.912   3.692   1.093  1.00  0.00           O  
HETATM   37  C25 UNL     1       0.794   4.976   0.626  1.00  0.00           C  
HETATM   38  C26 UNL     1       1.754   5.899   1.363  1.00  0.00           C  
HETATM   39  O13 UNL     1       3.073   5.513   1.201  1.00  0.00           O  
HETATM   40  C27 UNL     1       1.001   5.131  -0.841  1.00  0.00           C  
HETATM   41  O14 UNL     1       1.509   6.432  -1.061  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.980   4.177  -1.439  1.00  0.00           C  
HETATM   43  O15 UNL     1       3.286   4.664  -1.380  1.00  0.00           O  
HETATM   44  C29 UNL     1       1.941   2.799  -0.795  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.105   2.593  -0.021  1.00  0.00           O  
HETATM   46  H1  UNL     1       1.981   0.137  -3.246  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.818  -0.628  -3.884  1.00  0.00           H  
HETATM   48  H3  UNL     1       3.625  -2.798  -0.655  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.293  -4.364  -0.071  1.00  0.00           H  
HETATM   50  H5  UNL     1       7.474  -5.420  -0.702  1.00  0.00           H  
HETATM   51  H6  UNL     1       8.396  -3.993  -3.616  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.728  -1.745  -4.197  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.243  -1.059   0.400  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.103  -0.195  -1.761  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.086  -2.640   0.068  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.048  -2.350  -1.500  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.608  -3.343  -1.287  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.027  -0.896   1.949  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.990   0.556   3.829  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.998   1.800   3.099  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.360  -0.072   3.470  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.249   0.337   1.758  1.00  0.00           H  
HETATM   63  H18 UNL     1      -5.058  -2.192   4.184  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.719  -4.561   3.565  1.00  0.00           H  
HETATM   65  H20 UNL     1      -4.617  -6.207   1.854  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.190  -4.595  -1.053  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.638  -1.211   0.104  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.858  -0.366   2.133  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.370   1.049   3.685  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.422   1.639  -0.106  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.153   3.128  -0.505  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.234   5.340   0.873  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.549   5.905   2.456  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.671   6.939   0.989  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.379   4.858   1.855  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.028   5.101  -1.388  1.00  0.00           H  
HETATM   77  H32 UNL     1       0.813   7.119  -0.944  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.738   4.105  -2.536  1.00  0.00           H  
HETATM   79  H34 UNL     1       3.799   4.463  -2.218  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.986   2.069  -1.605  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.945   1.927   0.695  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   46
CONECT    4    5   47
CONECT    5    6    6   12
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9   10
CONECT    9   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   52
CONECT   13   14
CONECT   14   15   33   53
CONECT   15   16   18   54
CONECT   16   17   55   56
CONECT   17   57
CONECT   18   19
CONECT   19   20   31   58
CONECT   20   21
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   24   30
CONECT   24   25   63
CONECT   25   26   26   64
CONECT   26   27   28
CONECT   27   65
CONECT   28   29   30   30
CONECT   29   66
CONECT   30   67
CONECT   31   32   33   68
CONECT   32   69
CONECT   33   34   70
CONECT   34   35
CONECT   35   36   44   71
CONECT   36   37
CONECT   37   38   40   72
CONECT   38   39   73   74
CONECT   39   75
CONECT   40   41   42   76
CONECT   41   77
CONECT   42   43   44   78
CONECT   43   79
CONECT   44   45   80
CONECT   45   81
END

HMDB0256632
     RDKit          3D
Plantamajoside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.6086   -1.6490   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.8589   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.6648   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.1447   -2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -2.0932   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -2.8542   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -3.7841   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -3.9372   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -4.8416   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -3.1999   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -3.3412   -3.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.3034   -3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.0671   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2847   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.6269   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.1178   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.5654   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.0352    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.0422    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.0345    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.7931    2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317   -0.1304    2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.5056    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -2.4778    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -3.8021    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2044    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -5.5226    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -3.2495    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -3.6539   -0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -1.9128    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.5249    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    1.4427    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.0060    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.5371    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    2.7362    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    3.6920    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    4.9762    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    5.8986    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    5.5125    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    5.1310   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    6.4321   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    4.1766   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    4.6643   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.7992   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    2.5932   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.1374   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.6279   -3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.7980   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -4.3645   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -5.4202   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -3.9928   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.7446   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -1.0594    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.1954   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6404    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -2.3503   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -3.3428   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.8957    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    0.5564    3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.7997    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -0.0716    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488    0.3372    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -2.1921    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -4.5608    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -6.2071    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -4.5949   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -1.2111    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.3662    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.0487    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.6394   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    3.1276   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    5.3397    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    5.9047    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    6.9392    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    4.8577    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    5.1009   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    7.1190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    4.1048   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    4.4635   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.0690   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.9271    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12  5  1  0
 33 14  1  0
 44 35  1  0
 30 23  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
Plantamajoside	MeSH

Chemical Formula

C₂₉H₃₆O₁₆

Average Molecular Weight

640.591

Monoisotopic Molecular Weight

640.200335079

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2

InChI Key

KFEFLPDKISUVNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Phenoxy compound
Phenol ether
Xylene
M-xylene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Isoxazole
Oxacycle
Azacycle
Ether
Alkyl fluoride
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.26	ALOGPS
logP	-0.23	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.95 m³·mol⁻¹	ChemAxon
Polarizability	62.72 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]+	235.01	30932474
DeepCCS	[M-H]-	232.669	30932474
DeepCCS	[M-2H]-	265.908	30932474
DeepCCS	[M+Na]+	240.857	30932474
AllCCS	[M+H]+	236.3	32859911
AllCCS	[M+H-H2O]+	235.5	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.1	32859911
AllCCS	[M-H]-	225.0	32859911
AllCCS	[M+Na-2H]-	227.5	32859911
AllCCS	[M+HCOO]-	230.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plantamajoside	OCC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	6529.8	Standard polar	33892256
Plantamajoside	OCC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5386.2	Standard non polar	33892256
Plantamajoside	OCC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5727.4	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 - Plantamajoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plantamajoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

3682428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484595

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 Plantamajoside (HMDB0256632)

MOL for HMDB0256632 (Plantamajoside)

3D MOL for HMDB0256632 (Plantamajoside)

3D SDF for HMDB0256632 (Plantamajoside)

3D-SDF for HMDB0256632 (Plantamajoside)

PDB for HMDB0256632 (Plantamajoside)

3D PDB for HMDB0256632 (Plantamajoside)

SMILES for HMDB0256632 (Plantamajoside)

INCHI for HMDB0256632 (Plantamajoside)

Structure for HMDB0256632 (Plantamajoside)

3D Structure for HMDB0256632 (Plantamajoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra