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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:43 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033282

Secondary Accession Numbers

HMDB33282

Metabolite Identification

Common Name

8-Hydroxypinoresinol 4-glucoside

Description

8-Hydroxypinoresinol 4-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 4-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 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-Hydroxypinoresinol 4-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
   -1.1092    3.1094    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
    0.8440    6.3464    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
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    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
    0.8018    4.1641    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
    1.3960    6.9595    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
    2.4579    6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    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
    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
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    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
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 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
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 31 22  1  0  0  0  0
 32 26  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
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 35 24  1  0  0  0  0
 36 11  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
M  END

HMDB0033282
     RDKit          3D
8-Hydroxypinoresinol 4-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    7.5855    2.4679   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.2695   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0309    0.4263    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.1240    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.8306   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -1.1784    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.6304    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3813   -0.9618    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.3562    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.8416    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    0.1987    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4847   -0.9423   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2767   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0236   -2.4934   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -3.0186   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1823   -3.2163    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -3.2017   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -1.9670   -1.7747 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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 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
   -1.1092    3.1094    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
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    0.8440    6.3464    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
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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 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 26  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 16  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033282

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

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

> <INCHI_KEY>
ORRYWOBRSQRASU-UHFFFAOYSA-N

> <FORMULA>
C26H32O12

> <MOLECULAR_WEIGHT>
536.5251

> <EXACT_MASS>
536.189376488

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.291111952175314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-0.5403172369999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.058454274550014

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.907570370294534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
128.12569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033282
     RDKit          3D
8-Hydroxypinoresinol 4-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    7.5855    2.4679   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.2695   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074    0.0461   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.0429   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -1.1036   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -1.0510    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.0187    1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.4263    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.1240    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.8306   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -1.1784    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.6304    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.4456    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.9618    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.3562    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.8416    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    0.1987    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496    0.8414   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358    0.4458   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -0.8782   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -1.9523   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823    0.5600    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3831   -0.6668    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    1.1802    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    1.2991    2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    0.3121    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.8422    2.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.2065    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.5205    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    3.4762    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.6865    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.0043   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.2365   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.9423   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2767   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -2.3003   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -1.1186   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.1171   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    3.3328   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    2.6290   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    2.3616   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    0.9738   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.0071    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.0162    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.5346    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.3533   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -1.7142    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.5078   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6763    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.8685    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4513    1.2066   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2333   -1.1150   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -0.7487   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878   -2.7669   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7584    1.2255    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5135   -0.7014    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    2.1732    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011    2.2317    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.6940    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.5149    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    3.3978    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    4.4954    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4562    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3991    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.4934   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -3.0186   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.4484   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -3.2163    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -3.2017   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -1.9670   -1.7747 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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 11 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
 31 12  1  0
 26 17  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
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 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      -2.071   5.804   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       1.575  11.847   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       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.033   8.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.003   7.453   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       1.497   7.773   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       2.606  12.991   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       4.588  11.206   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.540   8.277   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.835   1.834   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       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.021   9.238   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   37                                                  
CONECT   17    7   15   33                                                  
CONECT   18    8   16   34                                                  
CONECT   19    9   20   38                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   25   31                                                  
CONECT   23   12   14   36                                                  
CONECT   24   13   26   35                                                  
CONECT   25   22   37   38                                                  
CONECT   26   11   14   24   32                                             
CONECT   27    9                                                            
CONECT   28   15                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   26                                                            
CONECT   33    1   17                                                       
CONECT   34    2   18                                                       
CONECT   35   10   24                                                       
CONECT   36   11   23                                                       
CONECT   37   16   25                                                       
CONECT   38   19   25                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0033282
HETATM    1  C1  UNL     1       7.585   2.468  -1.428  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.298   1.270  -1.509  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.807   0.046  -1.093  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.524   0.043  -0.569  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.902  -1.104  -0.114  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.525  -1.051   0.438  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.323  -0.019   1.313  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.031   0.426   1.237  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.392  -0.124   0.013  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.880   0.831  -0.853  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.337  -1.178   0.351  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.021  -0.630   0.452  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.099  -1.446   0.228  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.381  -0.962   0.315  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.614   0.356   0.631  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.881   0.842   0.718  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.108   0.199   0.545  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.750   0.841  -0.510  1.00  0.00           O  
HETATM   19  C14 UNL     1      -7.036   0.446  -0.754  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.179  -0.878  -1.452  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.652  -1.952  -0.783  1.00  0.00           O  
HETATM   22  C16 UNL     1      -7.882   0.560   0.484  1.00  0.00           C  
HETATM   23  O7  UNL     1      -8.383  -0.667   0.915  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.078   1.180   1.636  1.00  0.00           C  
HETATM   25  O8  UNL     1      -7.877   1.299   2.745  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.873   0.312   1.845  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.058   0.842   2.840  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.514   1.207   0.864  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.764   2.521   1.179  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.768   3.476   1.435  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.241   0.687   0.768  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.425  -2.004  -0.782  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.791  -2.236  -0.952  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.485  -0.942  -0.649  1.00  0.00           C  
HETATM   35  C24 UNL     1       6.622  -2.277  -0.203  1.00  0.00           C  
HETATM   36  C25 UNL     1       7.903  -2.300  -0.722  1.00  0.00           C  
HETATM   37  C26 UNL     1       8.502  -1.119  -1.173  1.00  0.00           C  
HETATM   38  O12 UNL     1       9.775  -1.117  -1.693  1.00  0.00           O  
HETATM   39  H1  UNL     1       8.154   3.333  -1.766  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.131   2.629  -0.412  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.699   2.362  -2.113  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.945   0.974  -0.495  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.354  -2.007   0.975  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.476   0.016   2.129  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.937   1.535   1.336  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.533   0.353  -1.647  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.690  -1.714   1.231  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.924  -2.508  -0.025  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.191  -1.676   0.121  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.958  -0.869   0.361  1.00  0.00           H  
HETATM   51  H13 UNL     1      -7.451   1.207  -1.482  1.00  0.00           H  
HETATM   52  H14 UNL     1      -8.233  -1.115  -1.698  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.683  -0.749  -2.461  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.888  -2.767  -1.290  1.00  0.00           H  
HETATM   55  H17 UNL     1      -8.758   1.226   0.348  1.00  0.00           H  
HETATM   56  H18 UNL     1      -8.513  -0.701   1.898  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.753   2.173   1.276  1.00  0.00           H  
HETATM   58  H20 UNL     1      -8.201   2.232   2.863  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.203  -0.694   2.227  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.132   0.515   2.657  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.123   3.398   0.815  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.233   4.495   1.289  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.490   3.456   2.529  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.571   1.399   0.966  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.024  -2.493  -2.016  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.134  -3.019  -0.263  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.874  -0.448  -1.557  1.00  0.00           H  
HETATM   68  H30 UNL     1       6.182  -3.216   0.142  1.00  0.00           H  
HETATM   69  H31 UNL     1       8.497  -3.202  -0.806  1.00  0.00           H  
HETATM   70  H32 UNL     1      10.337  -1.967  -1.775  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   11   34
CONECT   10   46
CONECT   11   12   32   47
CONECT   12   13   13   31
CONECT   13   14   48
CONECT   14   15   15   49
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   50
CONECT   18   19
CONECT   19   20   22   51
CONECT   20   21   52   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   59
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

HMDB0033282
     RDKit          3D
8-Hydroxypinoresinol 4-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    7.5855    2.4679   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.2695   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074    0.0461   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.0429   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -1.1036   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -1.0510    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.0187    1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.4263    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.1240    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.8306   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -1.1784    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.6304    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.4456    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.9618    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.3562    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.8416    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    0.1987    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496    0.8414   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358    0.4458   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -0.8782   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -1.9523   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823    0.5600    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3831   -0.6668    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    1.1802    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    1.2991    2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    0.3121    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.8422    2.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.2065    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.5205    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    3.4762    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.6865    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.0043   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.2365   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.9423   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.2767   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -2.3003   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -1.1186   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.1171   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    3.3328   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    2.6290   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    2.3616   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    0.9738   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.0071    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.0162    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.5346    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.3533   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -1.7142    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.5078   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6763    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.8685    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4513    1.2066   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2333   -1.1150   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -0.7487   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878   -2.7669   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7584    1.2255    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5135   -0.7014    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    2.1732    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011    2.2317    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.6940    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.5149    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    3.3978    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    4.4954    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4562    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3991    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.4934   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -3.0186   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.4484   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -3.2163    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -3.2017   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -1.9670   -1.7747 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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 11 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
 31 12  1  0
 26 17  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
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 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-{4-[6a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

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

InChI Key

ORRYWOBRSQRASU-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
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
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: HMDB0033282)
Cytoplasm (HMDB: HMDB0033282)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033282)

Source

Exogenous

Food

Food (HMDB: HMDB0033282)

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: HMDB0033282)

Not Available

Nutrient (HMDB: HMDB0033282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 - 129 °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	0.78 g/L	ALOGPS
logP	0.96	ALOGPS
logP	-0.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.91	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	128.13 m³·mol⁻¹	ChemAxon
Polarizability	53.29 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]+	222.644	31661259
DarkChem	[M-H]-	218.119	31661259
DeepCCS	[M+H]+	212.058	30932474
DeepCCS	[M-H]-	209.663	30932474
DeepCCS	[M-2H]-	242.545	30932474
DeepCCS	[M+Na]+	217.971	30932474
AllCCS	[M+H]+	224.2	32859911
AllCCS	[M+H-H2O]+	222.5	32859911
AllCCS	[M+NH4]+	225.7	32859911
AllCCS	[M+Na]+	226.1	32859911
AllCCS	[M-H]-	218.7	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4793.4	Standard polar	33892256
8-Hydroxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4352.4	Standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside	COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4765.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O)C1O	4521.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #2	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4521.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #3	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4521.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #4	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4480.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #5	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4475.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TMS,isomer #6	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4478.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4394.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #10	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4351.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #11	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4339.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #12	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4347.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #13	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4307.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #14	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4319.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #15	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4327.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4390.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4358.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4362.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4349.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #6	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4378.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #7	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4344.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #8	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4336.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TMS,isomer #9	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4342.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4278.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #10	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #11	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4243.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #12	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4224.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #13	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4239.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #14	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4213.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #15	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4229.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #16	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4230.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #17	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4240.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #18	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4264.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #19	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4242.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4273.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #20	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4221.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4272.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4265.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4283.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4287.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4272.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4260.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4269.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4209.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #10	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4186.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #11	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4164.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #12	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4194.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #13	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4158.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #14	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4131.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #15	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4197.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4199.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4208.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4175.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4201.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4187.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4223.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4244.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,4TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4221.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4161.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4174.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4143.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4099.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4182.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,5TMS,isomer #6	COC1=CC(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4134.7	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O)C1O	4766.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #2	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4781.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #3	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4759.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #4	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4760.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #5	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4759.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,1TBDMS,isomer #6	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4758.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4901.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #10	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4869.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #11	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4862.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #12	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4866.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #13	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4840.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #14	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4856.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #15	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4873.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4876.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4884.6	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4882.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4875.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #6	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4876.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #7	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4884.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #8	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4876.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,2TBDMS,isomer #9	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4878.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4996.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #10	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4982.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #11	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC=C1O	4962.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #12	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4958.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #13	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4956.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #14	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC=C1O	4924.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #15	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4942.8	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #16	COC1=CC(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4953.9	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #17	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(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)C5O)C(OC)=C4)OCC23)=CC=C1O	4943.1	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #18	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4984.5	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #19	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4956.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5009.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #20	COC1=CC(C2OCC3(O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4938.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5006.3	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4995.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #5	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4984.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #6	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4989.2	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #7	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4981.4	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #8	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4954.0	Semi standard non polar	33892256
8-Hydroxypinoresinol 4-glucoside,3TBDMS,isomer #9	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4965.7	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 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-7975060000-fca35e76961ae8a94d29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 4-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0300-5323109000-3ab5f9900e714df20e74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-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 4-glucoside 10V, Positive-QTOF	splash10-0570-0109060000-187ec385678914b4bc3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-056r-0119000000-a3c9f8161c16893a89a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-0079-0932000000-f48a00dd6cbc16af555a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-0079-2306090000-06a67d6c521b4e856e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-0ab9-0119020000-af9227e1e4246ead9fcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0596-2119000000-8f6a094a3c350e384a74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-000i-0000090000-26e081e5a1f437c87cdc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-0a4r-2278090000-65d234b214b73147b98a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0a59-8558190000-4f03dbf19091e417ff72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 10V, Positive-QTOF	splash10-000i-0001090000-9be56af96f1d073aa36f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-00n0-1705390000-d235b9e2532e17099e84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-000i-5309210000-1bd4985cf31ddb57680d	2021-09-24	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

FDB011305

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14756313

PDB ID

Not Available

ChEBI ID

171722

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 4-glucoside (HMDB0033282)

MOL for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

3D MOL for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

3D SDF for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

3D-SDF for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

PDB for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

3D PDB for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

SMILES for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

INCHI for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

Structure for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

3D Structure for HMDB0033282 (8-Hydroxypinoresinol 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra