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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:36 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032906

Secondary Accession Numbers

HMDB32906

Metabolite Identification

Common Name

Isolariciresinol 9'-O-alpha-L-arabinofuranoside

Description

Isolariciresinol 9'-O-alpha-L-arabinofuranoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Isolariciresinol 9'-O-alpha-L-arabinofuranoside.

Structure

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

  Mrv0541 05061306472D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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 C   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   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.8413    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
    1.4289   -2.4750    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  1  1  0  0  0  0
 32 19  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 11  1  0  0  0  0
 34 25  1  0  0  0  0
 35 21  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0032906
     RDKit          3D
Isolariciresinol 9'-O-alpha-L-arabinofuranoside
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.7181    3.0124    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    3.6865   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    3.1538   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    1.9282   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.4258   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.1300   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -0.9164   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.6152   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.5805   -2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.2860   -3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.8129   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -3.7971   -2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -5.0415   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -3.0912   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.1217   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.4413    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2824    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5369    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.7376    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.0380    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.1829    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.5125    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8576    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6341    1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7789    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.4982    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    0.5228    2.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.1422    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -1.2351    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.7122   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.1424   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    2.1570   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    3.3848   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    3.8808   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    5.1272   -2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    1.9565   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    3.4915    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9651    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.3384   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.0585   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.3647   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -1.9775   -3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -4.8858   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -5.6448   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -5.5742   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -4.0370   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.9965    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -3.1704    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.3412    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.7582    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.7566    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -3.3885    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.0203    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.0192    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1548    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.1154    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.0190    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.9609    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.2849    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -0.2689    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.3942    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -1.6787   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7386   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.4095   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.7890   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    3.9618   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    5.6564   -3.2914 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20  6  1  0
 30 23  1  0
 15  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
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 18 50  1  0
 18 51  1  0
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 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
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 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
M  END

  Mrv0541 05061306472D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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 C   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   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.8413    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
    1.4289   -2.4750    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 O   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
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  1  1  0  0  0  0
 32 19  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 11  1  0  0  0  0
 34 25  1  0  0  0  0
 35 21  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032906

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O10/c1-32-19-6-12(3-4-17(19)28)22-15-8-18(29)20(33-2)7-13(15)5-14(9-26)16(22)11-34-25-24(31)23(30)21(10-27)35-25/h3-4,6-8,14,16,21-31H,5,9-11H2,1-2H3

> <INCHI_KEY>
HLTAJPBMZNNKMA-UHFFFAOYSA-N

> <FORMULA>
C25H32O10

> <MOLECULAR_WEIGHT>
492.5156

> <EXACT_MASS>
492.199547244

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.190696684792854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6399376320000011

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455454927014298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836596865858711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036931612246734

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
124.32339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032906
     RDKit          3D
Isolariciresinol 9'-O-alpha-L-arabinofuranoside
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.7181    3.0124    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    3.6865   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    3.1538   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    1.9282   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.4258   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.1300   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -0.9164   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.6152   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.5805   -2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.2860   -3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.8129   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -3.7971   -2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -5.0415   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -3.0912   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.1217   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.4413    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2824    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5369    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.7376    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.0380    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.1829    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.5125    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8576    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6341    1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7789    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.4982    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    0.5228    2.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.1422    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -1.2351    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.7122   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.1424   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    2.1570   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    3.3848   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    3.8808   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    5.1272   -2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    1.9565   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    3.4915    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9651    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.3384   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.0585   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.3647   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -1.9775   -3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -4.8858   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -5.6448   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -5.5742   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -4.0370   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.9965    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -3.1704    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.3412    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.7582    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.7566    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -3.3885    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.0203    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.0192    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1548    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.1154    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.0190    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.9609    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.2849    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -0.2689    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.3942    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -1.6787   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7386   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.4095   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.7890   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    3.9618   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    5.6564   -3.2914 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20  6  1  0
 30 23  1  0
 15  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.636  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.542  -4.683   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.961  -6.339   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4   12                                                       
CONECT    4    3   17                                                       
CONECT    5   13   14                                                       
CONECT    6   12   19                                                       
CONECT    7   13   20                                                       
CONECT    8   15   18                                                       
CONECT    9   14   26                                                       
CONECT   10   21   27                                                       
CONECT   11   16   34                                                       
CONECT   12    3    6   22                                                  
CONECT   13    5    7   15                                                  
CONECT   14    5    9   16                                                  
CONECT   15    8   13   22                                                  
CONECT   16   11   14   22                                                  
CONECT   17    4   19   28                                                  
CONECT   18    8   20   29                                                  
CONECT   19    6   17   32                                                  
CONECT   20    7   18   33                                                  
CONECT   21   10   23   35                                                  
CONECT   22   12   15   16                                                  
CONECT   23   21   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   34   35                                                  
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    1   19                                                       
CONECT   33    2   20                                                       
CONECT   34   11   25                                                       
CONECT   35   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0032906
HETATM    1  C1  UNL     1      -4.718   3.012   0.061  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.845   3.687  -0.853  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.650   3.154  -1.266  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.238   1.928  -0.796  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.049   1.426  -1.223  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.492   0.130  -0.776  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.477  -0.916  -1.213  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.359  -0.615  -2.241  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.254  -1.581  -2.621  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.131  -1.286  -3.644  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.283  -2.813  -2.005  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.195  -3.797  -2.390  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.185  -5.042  -1.732  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.397  -3.091  -0.987  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.486  -2.122  -0.594  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.510  -2.441   0.478  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.236  -1.282   1.045  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.413  -1.537   2.529  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.144  -2.738   2.656  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.333   0.038   0.705  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.386   1.183   1.320  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.621   1.513   1.011  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.751   0.858   1.217  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.690   1.634   1.985  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.766   0.779   2.015  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.062   1.498   2.342  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.060   0.523   2.342  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.891   0.142   0.645  1.00  0.00           C  
HETATM   29  O8  UNL     1       4.643  -1.235   0.737  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.632   0.712  -0.033  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.138  -0.142  -0.972  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.293   2.157  -2.115  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.667   3.385  -2.611  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.899   3.881  -2.152  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.293   5.127  -2.647  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.906   1.957  -0.298  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.690   3.491   0.124  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.253   2.965   1.058  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.818   1.338  -0.098  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.475  -0.059  -1.262  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.312   0.365  -2.705  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.792  -1.977  -3.953  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.312  -4.886  -0.639  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.056  -5.645  -2.079  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.225  -5.574  -1.954  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.389  -4.037  -0.485  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.010  -2.996   1.308  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.208  -3.170   0.012  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.260  -1.341   0.588  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.951  -0.758   3.064  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.592  -1.757   2.991  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.671  -3.389   3.257  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.413   0.020   1.102  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.305   1.019   2.450  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.243   2.155   1.159  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.770  -0.115   1.704  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.564   0.019   2.799  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.034   1.961   3.329  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.249   2.285   1.581  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.808  -0.269   1.800  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.807   0.394   0.113  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.753  -1.679  -0.150  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.814   1.739  -0.396  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.805   0.409  -1.737  1.00  0.00           H  
HETATM   65  H30 UNL     1       0.678   1.789  -2.484  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.078   3.962  -3.311  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.741   5.656  -3.291  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   20   40
CONECT    7    8    8   15
CONECT    8    9   41
CONECT    9   10   11   11
CONECT   10   42
CONECT   11   12   14
CONECT   12   13
CONECT   13   43   44   45
CONECT   14   15   15   46
CONECT   15   16
CONECT   16   17   47   48
CONECT   17   18   20   49
CONECT   18   19   50   51
CONECT   19   52
CONECT   20   21   53
CONECT   21   22   54   55
CONECT   22   23
CONECT   23   24   30   56
CONECT   24   25
CONECT   25   26   28   57
CONECT   26   27   58   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63
CONECT   31   64
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   35
CONECT   35   67
END

HMDB0032906
     RDKit          3D
Isolariciresinol 9'-O-alpha-L-arabinofuranoside
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.7181    3.0124    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    3.6865   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    3.1538   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    1.9282   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.4258   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.1300   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -0.9164   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.6152   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.5805   -2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.2860   -3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.8129   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -3.7971   -2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -5.0415   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -3.0912   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.1217   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.4413    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.2824    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5369    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.7376    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.0380    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.1829    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.5125    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8576    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6341    1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7789    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.4982    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    0.5228    2.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.1422    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -1.2351    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.7122   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.1424   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    2.1570   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    3.3848   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    3.8808   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    5.1272   -2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    1.9565   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    3.4915    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9651    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.3384   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.0585   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.3647   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -1.9775   -3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -4.8858   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560   -5.6448   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -5.5742   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -4.0370   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.9965    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -3.1704    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.3412    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.7582    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.7566    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -3.3885    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.0203    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.0192    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.1548    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.1154    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.0190    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.9609    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.2849    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -0.2689    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.3942    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -1.6787   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7386   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.4095   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.7890   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    3.9618   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    5.6564   -3.2914 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20  6  1  0
 30 23  1  0
 15  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isolariciresinol 9'-O-a-L-arabinofuranoside	Generator
Isolariciresinol 9'-O-α-L-arabinofuranoside	Generator

Chemical Formula

C₂₅H₃₂O₁₀

Average Molecular Weight

492.5156

Monoisotopic Molecular Weight

492.199547244

IUPAC Name

2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

63358-10-1

SMILES

COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C25H32O10/c1-32-19-6-12(3-4-17(19)28)22-15-8-18(29)20(33-2)7-13(15)5-14(9-26)16(22)11-34-25-24(31)23(30)21(10-27)35-25/h3-4,6-8,14,16,21-31H,5,9-11H2,1-2H3

InChI Key

HLTAJPBMZNNKMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
1-aryltetralin lignan
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Pentose monosaccharide
Tetralin
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032906)
Cytoplasm (HMDB: HMDB0032906)

Source

Exogenous

Exogenous (HMDB: HMDB0032906)

Food

Food (HMDB: HMDB0032906)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032906)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.32 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.264	31661259
DarkChem	[M-H]-	208.041	31661259
DeepCCS	[M+H]+	217.062	30932474
DeepCCS	[M-H]-	214.704	30932474
DeepCCS	[M-2H]-	247.589	30932474
DeepCCS	[M+Na]+	223.819	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	209.6	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	212.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol 9'-O-alpha-L-arabinofuranoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	5200.7	Standard polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	4107.7	Standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	4290.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O)=CC=C1O	4244.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4263.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #3	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4255.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4263.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #5	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O	4251.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TMS,isomer #6	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O)C(CO)C2	4273.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O	4076.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #10	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4091.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #11	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4116.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #12	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C1O)C(CO)C2	4114.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #13	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4105.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #14	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O[Si](C)(C)C)C(CO)C2	4127.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O)C(CO[Si](C)(C)C)C2	4116.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4092.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4072.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4085.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4109.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #6	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4102.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #7	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4102.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #8	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4121.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TMS,isomer #9	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C1O)C(CO)C2	4132.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	3965.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3986.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #11	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3966.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #12	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3980.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #13	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C1O)C(CO[Si](C)(C)C)C2	3996.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #14	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3981.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO)C2	4009.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #16	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO)C2	4026.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3968.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #18	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	3976.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #19	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4012.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	3940.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #20	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	3987.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	3950.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	3976.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3974.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3988.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4008.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3968.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3974.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3866.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3927.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #11	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3839.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #12	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	3904.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #13	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	3920.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #14	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	3917.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	3896.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3887.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3917.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3867.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3886.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3896.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3884.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3936.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,4TMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3953.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3758.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3836.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3854.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3822.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3834.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,5TMS,isomer #6	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	3794.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O)=CC=C1O	4517.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4533.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #3	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4556.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4566.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #5	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O	4514.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,1TBDMS,isomer #6	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O)C(CO)C2	4548.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O	4557.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #10	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4592.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #11	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4636.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #12	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	4618.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #13	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4602.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #14	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4633.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4603.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4567.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4572.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4585.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4593.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #6	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4587.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #7	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4603.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #8	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4612.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,2TBDMS,isomer #9	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO)C2	4607.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4636.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4671.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #11	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4687.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #12	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4693.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #13	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4684.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #14	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4652.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	4688.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #16	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4698.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4679.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #18	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4674.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #19	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4691.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4623.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #20	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C2	4689.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4636.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4666.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4644.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4654.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4665.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4641.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-alpha-L-arabinofuranoside,3TBDMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4654.3	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 - Isolariciresinol 9'-O-alpha-L-arabinofuranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08or-9001500000-f9423387f5f604ba6699	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9200115000-5eeef28e7a79669060d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 10V, Positive-QTOF	splash10-002f-1106900000-a99d541feeacd3d2dfa7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 20V, Positive-QTOF	splash10-002f-0109200000-a859c7952555a684a762	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 40V, Positive-QTOF	splash10-052f-5319400000-24ac3621fed2d38d5940	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 10V, Negative-QTOF	splash10-0006-0103900000-cb1064295f6d257daf27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 20V, Negative-QTOF	splash10-001j-0904700000-c0f76bfdf43226859780	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 40V, Negative-QTOF	splash10-052f-6509100000-be665853282632ed9cf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 10V, Negative-QTOF	splash10-0006-0104900000-41befb1b2b3081874f09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 20V, Negative-QTOF	splash10-056u-3209100000-57f5c325cc938ca82e10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 40V, Negative-QTOF	splash10-054o-8219400000-0fd9cf84b90714bef6e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 10V, Positive-QTOF	splash10-004l-0009000000-2b40e133eb46a1b8f68b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 20V, Positive-QTOF	splash10-004l-0009100000-d11600211130ce4ee14f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-alpha-L-arabinofuranoside 40V, Positive-QTOF	splash10-002f-2019000000-f4f1603adf12daa6a5f2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010889

KNApSAcK ID

Not Available

Chemspider ID

35013517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751348

PDB ID

Not Available

ChEBI ID

169115

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isolariciresinol 9'-O-alpha-L-arabinofuranoside (HMDB0032906)

MOL for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

3D MOL for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

3D SDF for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

3D-SDF for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

PDB for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

3D PDB for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

SMILES for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

INCHI for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

Structure for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

3D Structure for HMDB0032906 (Isolariciresinol 9'-O-alpha-L-arabinofuranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra