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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:39 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033281

Secondary Accession Numbers

HMDB33281

Metabolite Identification

Common Name

8-Hydroxypinoresinol 8-glucoside

Description

8-Hydroxypinoresinol 8-glucoside 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. 8-Hydroxypinoresinol 8-glucoside has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and pomes. This could make 8-hydroxypinoresinol 8-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Hydroxypinoresinol 8-glucoside.

Structure

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


  Mrv0541 05061307022D          

 38 42  0  0  0  0            999 V2000
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    3.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 11  1  0  0  0  0
 36 23  1  0  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END

HMDB0033281
     RDKit          3D
8-Hydroxypinoresinol 8-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    5.4035    3.0252   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    1.9884    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.9161    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.8729    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.1809    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2615    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.9815    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.5684    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.2714   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.3948    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -1.1514    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.7346   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.9915   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -3.5977   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -2.8575   -2.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -3.9269    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -4.5731    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -3.3004    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6667   -1.9804    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -2.2473    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3564    1.4880   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9993    4.9612   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9510    0.9802   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.1356   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.7803   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.1934    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1672    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -0.0906    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -0.0630    1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7136    2.6715   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.5888    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    1.7247    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.8887    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5486   -0.1051    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.8813   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1619   -3.1834   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -4.7569   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -4.9674    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -3.9786    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0664    5.0320   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    3.0217   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.0732   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.7994   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.8966   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -2.0584    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9602    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    0.7393    1.0761 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
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 34 67  1  0
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 36 69  1  0
 38 70  1  0
M  END


  Mrv0541 05061307022D          

 38 42  0  0  0  0            999 V2000
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
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 15  5  1  0  0  0  0
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 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 11  1  0  0  0  0
 36 23  1  0  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033281

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(13-4-6-16(29)18(8-13)34-2)26(14,11-36-23)38-25-22(32)21(31)20(30)19(9-27)37-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3

> <INCHI_KEY>
DRAPQDCEBKBPQE-UHFFFAOYSA-N

> <FORMULA>
C26H32O12

> <MOLECULAR_WEIGHT>
536.5251

> <EXACT_MASS>
536.189376488

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.24497104504602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.043084789333333165

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.207301809708788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.607395743362378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083698723456

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
128.39459999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033281
     RDKit          3D
8-Hydroxypinoresinol 8-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    5.4035    3.0252   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    1.9884    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.9161    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.8729    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.1809    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2615    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.9815    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.5684    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.2714   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.3948    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -1.1514    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.7346   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.9915   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -3.5977   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -2.8575   -2.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -3.9269    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -4.5731    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -3.3004    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -3.1384    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -1.9804    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -2.2473    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    0.4506   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.4880   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.2405   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    2.1954   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    3.4396   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    4.4032   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    3.7021   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    4.9612   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    5.3327    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.7334   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.9802   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.1356   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.7803   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.1934    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1672    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -0.0906    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -0.0630    1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    3.7428   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    2.6715   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.5888    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    1.7247    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.8887    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.1438    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    1.3597    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1051    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.8813   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -3.6921   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -4.6385   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -3.1834   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -4.7569   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -4.9674    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -3.9786    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -3.7143    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.4722    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.5838    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.3217   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    0.2791   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.9767   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    5.3039   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    6.4346    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    4.8525    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    5.0320   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    3.0217   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.0732   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.7994   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.8966   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -2.0584    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9602    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    0.7393    1.0761 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 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
 29 30  1  0
 28 31  2  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 34  6  1  0
 34  9  1  0
 20 11  1  0
 31 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  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       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.169   1.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.836   2.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.836   4.144   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   4.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.168   4.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.168   2.604   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.169   0.294   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.169   4.914   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.502   6.454   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.835   4.914   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.502   1.834   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.835   1.834   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3    5   12                                                       
CONECT    4    6   13                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7   12   17                                                       
CONECT    8   13   18                                                       
CONECT    9   19   27                                                       
CONECT   10   14   35                                                       
CONECT   11   26   36                                                       
CONECT   12    3    7   23                                                  
CONECT   13    4    8   24                                                  
CONECT   14   10   23   26                                                  
CONECT   15    5   17   28                                                  
CONECT   16    6   18   29                                                  
CONECT   17    7   15   33                                                  
CONECT   18    8   16   34                                                  
CONECT   19    9   20   37                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   25   32                                                  
CONECT   23   12   14   36                                                  
CONECT   24   13   26   35                                                  
CONECT   25   22   37   38                                                  
CONECT   26   11   14   24   38                                             
CONECT   27    9                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33    1   17                                                       
CONECT   34    2   18                                                       
CONECT   35   10   24                                                       
CONECT   36   11   23                                                       
CONECT   37   19   25                                                       
CONECT   38   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0033281
HETATM    1  C1  UNL     1       5.404   3.025  -0.360  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.130   1.988   0.261  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.393   0.916   0.799  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.017   0.873   0.727  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.314  -0.181   1.257  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.862  -0.261   1.186  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.237   0.981   1.339  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.102   0.568   1.232  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.160  -0.271  -0.010  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.960  -1.395   0.138  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.270  -1.151   0.463  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.049  -1.735  -0.564  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.608  -2.991  -0.885  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.661  -3.598  -1.823  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.821  -2.857  -2.969  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.454  -3.927   0.262  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.669  -4.573   0.585  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.948  -3.300   1.519  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.569  -3.138   1.452  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.667  -1.980   1.695  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.035  -2.247   1.655  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.336   0.451  -1.283  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.356   1.488  -1.340  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.554   1.240  -1.970  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.553   2.195  -2.059  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.355   3.440  -1.502  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.381   4.403  -1.599  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.174   3.702  -0.873  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.999   4.961  -0.321  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.804   5.333   0.354  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.173   2.733  -0.789  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.951   0.980  -1.542  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.763  -0.136  -1.337  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.274  -0.780  -0.083  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.021  -1.193   1.864  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.412  -1.167   1.947  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.108  -0.091   1.403  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.501  -0.063   1.485  1.00  0.00           O  
HETATM   39  H1  UNL     1       6.131   3.743  -0.790  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.714   2.672  -1.145  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.803   3.589   0.385  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.539   1.725   0.236  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.432  -0.889   2.017  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.241  -0.144   2.093  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.834   1.360   1.316  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.549  -0.105   0.579  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.643  -2.881  -1.444  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.600  -3.692  -1.222  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.373  -4.638  -2.104  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.162  -3.183  -3.633  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.769  -4.757  -0.071  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.558  -4.967   1.490  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.147  -3.979   2.371  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.200  -3.714   0.755  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.424  -1.472   2.627  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.534  -1.584   1.096  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.470  -0.322  -2.086  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.719   0.279  -2.407  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.487   1.977  -2.560  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.201   5.304  -1.179  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.727   6.435   0.459  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.679   4.852   1.323  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.066   5.032  -0.295  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.259   3.022  -0.276  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.831   0.073  -1.276  1.00  0.00           H  
HETATM   66  H28 UNL     1       1.568  -0.799  -2.231  1.00  0.00           H  
HETATM   67  H29 UNL     1       1.298  -1.897  -0.141  1.00  0.00           H  
HETATM   68  H30 UNL     1       3.531  -2.058   2.305  1.00  0.00           H  
HETATM   69  H31 UNL     1       5.974  -1.960   2.422  1.00  0.00           H  
HETATM   70  H32 UNL     1       7.961   0.739   1.076  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7   34   43
CONECT    7    8
CONECT    8    9   44   45
CONECT    9   10   22   34
CONECT   10   11
CONECT   11   12   20   46
CONECT   12   13
CONECT   13   14   16   47
CONECT   14   15   48   49
CONECT   15   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   20   53
CONECT   19   54
CONECT   20   21   55
CONECT   21   56
CONECT   22   23   32   57
CONECT   23   24   24   31
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   28
CONECT   27   60
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   61   62   63
CONECT   31   64
CONECT   32   33
CONECT   33   34   65   66
CONECT   34   67
CONECT   35   36   68
CONECT   36   37   37   69
CONECT   37   38
CONECT   38   70
END

HMDB0033281
     RDKit          3D
8-Hydroxypinoresinol 8-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    5.4035    3.0252   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    1.9884    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.9161    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.8729    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.1809    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2615    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.9815    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.5684    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.2714   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.3948    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -1.1514    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.7346   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.9915   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -3.5977   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -2.8575   -2.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -3.9269    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -4.5731    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -3.3004    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -3.1384    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -1.9804    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -2.2473    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    0.4506   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.4880   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.2405   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    2.1954   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    3.4396   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    4.4032   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    3.7021   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    4.9612   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    5.3327    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.7334   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.9802   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.1356   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.7803   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.1934    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1672    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -0.0906    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -0.0630    1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    3.7428   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    2.6715   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.5888    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    1.7247    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.8887    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.1438    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    1.3597    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1051    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.8813   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -3.6921   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -4.6385   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -3.1834   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -4.7569   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -4.9674    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -3.9786    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -3.7143    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.4722    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.5838    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.3217   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    0.2791   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.9767   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    5.3039   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    6.4346    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    4.8525    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    5.0320   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    3.0217   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.0732   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.7994   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.8966   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -2.0584    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9602    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    0.7393    1.0761 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 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
 29 30  1  0
 28 31  2  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 34  6  1  0
 34  9  1  0
 20 11  1  0
 31 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₂

Average Molecular Weight

536.5251

Monoisotopic Molecular Weight

536.189376488

IUPAC Name

2-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(13-4-6-16(29)18(8-13)34-2)26(14,11-36-23)38-25-22(32)21(31)20(30)19(9-27)37-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3

InChI Key

DRAPQDCEBKBPQE-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
Furanoid lignan
Furofuran lignan skeleton
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Furofuran
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Polyol
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033281)
Cytoplasm (HMDB: HMDB0033281)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033281)

Source

Exogenous

Food

Food (HMDB: HMDB0033281)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033281)

Not Available

Nutrient (HMDB: HMDB0033281)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 183 °C	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	0.97 g/L	ALOGPS
logP	0.61	ALOGPS
logP	-0.043	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.39 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	223.096	31661259
DarkChem	[M-H]-	216.984	31661259
DeepCCS	[M+H]+	216.021	30932474
DeepCCS	[M-H]-	213.626	30932474
DeepCCS	[M-2H]-	246.509	30932474
DeepCCS	[M+Na]+	221.934	30932474
AllCCS	[M+H]+	223.2	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	224.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol 8-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1	5025.1	Standard polar	33892256
8-Hydroxypinoresinol 8-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1	4364.3	Standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1	4727.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O)C2O)=CC=C1O	4528.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #2	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4520.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #3	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4477.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #4	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4470.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4469.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4525.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4366.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #10	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4277.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #11	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4267.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #12	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4337.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #13	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4269.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #14	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4322.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #15	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4316.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4338.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4325.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4317.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4389.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4307.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #7	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4291.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #8	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4286.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TMS,isomer #9	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4368.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4218.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #10	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4247.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #11	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4154.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #12	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4116.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #13	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4219.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #14	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4119.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #15	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4208.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #16	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4187.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #17	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4132.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #18	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4204.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #19	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4192.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4208.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #20	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4188.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4187.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #4	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4281.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4206.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4195.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #7	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4275.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4191.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TMS,isomer #9	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4268.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4122.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #10	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4159.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #11	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4038.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #12	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4122.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #13	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4087.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #14	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4087.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #15	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4087.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4086.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #3	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4196.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4086.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4191.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4156.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4088.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #8	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4179.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,4TMS,isomer #9	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4169.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4028.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #2	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4112.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #3	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4081.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #4	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4073.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	4065.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,5TMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4028.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O)C2O)=CC=C1O	4793.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #2	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4775.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #3	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4770.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #4	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4765.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4761.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,1TBDMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4790.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4887.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #10	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4858.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #11	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4842.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #12	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4896.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #13	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4858.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #14	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4887.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #15	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4872.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4898.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4888.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4875.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #5	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	4918.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #6	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4859.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #7	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4854.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #8	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4838.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,2TBDMS,isomer #9	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4885.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4969.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #10	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	5009.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #11	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4921.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #12	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4881.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #13	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4974.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #14	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4889.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #15	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4972.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #16	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4944.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #17	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O	4894.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #18	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4956.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #19	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4942.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4969.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #20	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4954.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4940.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #4	COC1=CC(C2OCC3(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	5025.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4958.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4943.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #7	COC1=CC(C2OCC3(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	5035.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #8	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4955.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 8-glucoside,3TBDMS,isomer #9	COC1=CC(C2OCC3(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	5032.6	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 - 8-Hydroxypinoresinol 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7809380000-835c20441d1f84f9a7e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0gbi-2720319000-da24c0caa45e0583bc39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 8-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - 8-Hydroxypinoresinol 8-glucoside 10V, Positive-QTOF	splash10-004r-0209060000-55ad99549a61e825bf90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 20V, Positive-QTOF	splash10-004i-0129000000-e26661c76ee049521da8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 40V, Positive-QTOF	splash10-00dr-1955000000-9c5e500bac02901af075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 10V, Negative-QTOF	splash10-0079-1305090000-fedd1b3a7040752b07aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 20V, Negative-QTOF	splash10-05fr-1209020000-b3c41fba8fb46dfaf684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 40V, Negative-QTOF	splash10-0596-3219000000-ad51cbf6e5017d2f5268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 10V, Positive-QTOF	splash10-000i-0003090000-b504b05145786aba6cc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 20V, Positive-QTOF	splash10-004s-0705490000-7cde48a1a39a0dafda58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 40V, Positive-QTOF	splash10-0a4u-0549000000-4529900fc9b8d71b740c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 10V, Negative-QTOF	splash10-000i-0000090000-fd2d4d41872dc70778c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 20V, Negative-QTOF	splash10-0a4i-1009240000-cd403ddb3a0870e7d020	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 8-glucoside 40V, Negative-QTOF	splash10-0a4i-9313030000-753d1cb42b26322c452f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011304

KNApSAcK ID

Not Available

Chemspider ID

22370151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13995448

PDB ID

Not Available

ChEBI ID

171720

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 8-Hydroxypinoresinol 8-glucoside (HMDB0033281)

MOL for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

3D MOL for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

3D SDF for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

3D-SDF for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

PDB for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

3D PDB for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

SMILES for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

INCHI for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

Structure for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

3D Structure for HMDB0033281 (8-Hydroxypinoresinol 8-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra