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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:28 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033278

Secondary Accession Numbers

HMDB33278

Metabolite Identification

Common Name

8-Acetoxy-4'-methoxypinoresinol 4-glucoside

Description

8-Acetoxy-4'-methoxypinoresinol 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-Acetoxy-4'-methoxypinoresinol 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-acetoxy-4'-methoxypinoresinol 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-Acetoxy-4'-methoxypinoresinol 4-glucoside.

Structure

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


  Mrv0541 05061307022D          

 42 46  0  0  0  0            999 V2000
    3.4831    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9678    4.4341    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
    2.7686    1.3951    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
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    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    5.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    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
    0.8440    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    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
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   -0.8543    2.3248    0.0000 O   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
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
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 20 18  2  0  0  0  0
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 21 19  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  1  0  0  0  0
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 31 14  2  0  0  0  0
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 35 18  1  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
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 37 21  1  0  0  0  0
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 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
 42 14  1  0  0  0  0
 42 29  1  0  0  0  0
M  END

HMDB0033278
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol 4-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   10.0533   -0.9953    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -0.7325   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333   -0.4310   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.3891    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976   -0.0821    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.1808   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.4911   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    1.3494    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.7158    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.2298    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.2073    1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.1693    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.2012    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1235    2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.4925   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2435   -1.3255   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9111   -1.4355   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8730    0.8183   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    2.0016   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8684    3.2605   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    2.0833    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    2.0369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.6060    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.5757    3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.4716    4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.5347    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.3378   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.0666   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0346   -2.7260    3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4630    3.2457   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 42 76  1  0
 42 77  1  0
 42 78  1  0
M  END


  Mrv0541 05061307022D          

 42 46  0  0  0  0            999 V2000
    3.4831    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9678    4.4341    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
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    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    5.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    2.2201    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
    0.8440    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    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
    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
    1.6088    3.9926    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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 27  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35  2  1  0  0  0  0
 35 18  1  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 37  4  1  0  0  0  0
 37 21  1  0  0  0  0
 38 12  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 26  1  0  0  0  0
 40 19  1  0  0  0  0
 40 28  1  0  0  0  0
 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
 42 14  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033278

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3

> <INCHI_KEY>
ZKCRENDTQNGLGO-UHFFFAOYSA-N

> <FORMULA>
C29H36O13

> <MOLECULAR_WEIGHT>
592.5883

> <EXACT_MASS>
592.215591238

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
60.334719693646036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.046702229333333026

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729414267

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014899680406

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
171.82999999999998

> <JCHEM_REFRACTIVITY>
141.75949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033278
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol 4-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   10.0533   -0.9953    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -0.7325   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333   -0.4310   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.3891    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976   -0.0821    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.1808   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.4911   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    1.3494    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.7158    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.2298    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.2073    1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.1693    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.2012    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1235    2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.4925   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.5639    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.6676   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.7376   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.7078    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    0.7720    1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    0.8815    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346   -0.2293    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178   -0.3543   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.3255   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9111   -1.4355   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    0.9929   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730    0.8183   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    2.0016   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8684    3.2605   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    2.0833    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    2.0369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.6060    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.5757    3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.4716    4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.5347    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.3378   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.0666   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.7535   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.1308   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.1706   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -0.2278   -2.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    0.0206   -3.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -1.8884    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1168   -1.1581    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561   -0.0956    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8989   -0.5966    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -0.0706    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    0.9777   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.1689    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.4868    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -4.0333    3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.5174    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.7260    3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.4710   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.6927   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    0.8169   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.9663   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898   -0.7593   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819   -2.3395   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294   -1.0806    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8828   -1.4844   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595    1.3851   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9081    0.9665   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6155    1.8061    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    3.2457   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    3.0302    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    1.3604    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.3375    4.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.3254    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.4258    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.4631    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.8960   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -2.1686   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.6047    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.3282   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.1272   -3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.2500   -4.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.4914   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
  6 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 40  3  1  0
 38  7  1  0
 38 10  1  0
 35 16  1  0
 30 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 42 76  1  0
 42 77  1  0
 42 78  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       6.502   1.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.172  -8.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.071   5.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.540   8.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.168   2.604   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.033   8.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.570   9.421   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.168   4.144   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.588  11.206   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.575  11.847   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.003   7.453   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.835   1.834   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   18                                                       
CONECT    8    6   19                                                       
CONECT    9   15   20                                                       
CONECT   10   16   21                                                       
CONECT   11   22   30                                                       
CONECT   12   17   38                                                       
CONECT   13   29   39                                                       
CONECT   14    1   31   42                                                  
CONECT   15    5    9   26                                                  
CONECT   16    6   10   27                                                  
CONECT   17   12   26   29                                                  
CONECT   18    7   20   35                                                  
CONECT   19    8   21   40                                                  
CONECT   20    9   18   36                                                  
CONECT   21   10   19   37                                                  
CONECT   22   11   23   41                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   28   34                                                  
CONECT   26   15   17   39                                                  
CONECT   27   16   29   38                                                  
CONECT   28   25   40   41                                                  
CONECT   29   13   17   27   42                                             
CONECT   30   11                                                            
CONECT   31   14                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    2   18                                                       
CONECT   36    3   20                                                       
CONECT   37    4   21                                                       
CONECT   38   12   27                                                       
CONECT   39   13   26                                                       
CONECT   40   19   28                                                       
CONECT   41   22   28                                                       
CONECT   42   14   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0033278
HETATM    1  C1  UNL     1      10.053  -0.995   0.870  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.385  -0.733  -0.343  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.033  -0.431  -0.296  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.359  -0.389   0.905  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.998  -0.082   0.917  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.307   0.181  -0.243  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.871   0.491  -0.169  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.496   1.349   0.822  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.611   0.716   1.691  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.891  -0.230   0.819  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.110  -1.207   1.380  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.589  -2.169   2.237  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.666  -3.201   2.804  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.812  -2.123   2.501  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.062   0.492  -0.245  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.380   0.564   0.116  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.353   0.668  -0.887  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.698   0.738  -0.598  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.143   0.708   0.705  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.466   0.772   1.071  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.586   0.882   0.265  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.435  -0.229   0.354  1.00  0.00           O  
HETATM   23  C17 UNL     1      -7.118  -0.354  -0.857  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.244  -1.325  -0.720  1.00  0.00           C  
HETATM   25  O7  UNL     1      -8.911  -1.436  -1.931  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.587   0.993  -1.364  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.873   0.818  -1.874  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.696   2.002  -0.245  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.868   3.260  -0.837  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.450   2.083   0.605  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.876   2.037   1.937  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.174   0.606   1.687  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.630   0.576   3.019  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.668   0.472   4.050  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.814   0.535   1.412  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.126  -0.338  -1.366  1.00  0.00           O  
HETATM   37  C25 UNL     1       2.278  -1.067  -1.326  1.00  0.00           C  
HETATM   38  C26 UNL     1       3.014  -0.753  -0.059  1.00  0.00           C  
HETATM   39  C27 UNL     1       6.010   0.131  -1.429  1.00  0.00           C  
HETATM   40  C28 UNL     1       7.361  -0.171  -1.472  1.00  0.00           C  
HETATM   41  O13 UNL     1       8.090  -0.228  -2.650  1.00  0.00           O  
HETATM   42  C29 UNL     1       7.503   0.021  -3.917  1.00  0.00           C  
HETATM   43  H1  UNL     1       9.534  -1.888   1.318  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.117  -1.158   0.694  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.856  -0.096   1.523  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.899  -0.597   1.832  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.548  -0.071   1.906  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.544   0.978  -1.140  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.226   0.169   2.426  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.999   1.487   2.202  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.229  -4.033   3.249  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.020  -3.517   1.947  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.035  -2.726   3.541  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.495   1.471  -0.505  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.028   0.693  -1.929  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.399   0.817  -1.420  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.291   0.966  -0.783  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.390  -0.759  -1.594  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.782  -2.339  -0.531  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.929  -1.081   0.108  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.883  -1.484  -1.719  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.960   1.385  -2.190  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.908   0.966  -2.843  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.615   1.806   0.351  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.463   3.246  -1.729  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.904   3.030   0.488  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.409   1.360   2.471  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.981   1.337   4.059  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.142   0.325   5.038  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.013  -0.426   3.887  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.136   0.463   2.276  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.921  -0.896  -2.226  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.051  -2.169  -1.318  1.00  0.00           H  
HETATM   74  H32 UNL     1       3.556  -1.605   0.363  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.510   0.328  -2.343  1.00  0.00           H  
HETATM   76  H34 UNL     1       7.290   1.127  -3.944  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.262  -0.250  -4.683  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.551  -0.491  -4.067  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   39
CONECT    7    8   38   48
CONECT    8    9
CONECT    9   10   49   50
CONECT   10   11   15   38
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   15   16   36   54
CONECT   16   17   17   35
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   57
CONECT   22   23
CONECT   23   24   26   58
CONECT   24   25   59   60
CONECT   25   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   68   69   70
CONECT   35   71
CONECT   36   37
CONECT   37   38   72   73
CONECT   38   74
CONECT   39   40   40   75
CONECT   40   41
CONECT   41   42
CONECT   42   76   77   78
END

HMDB0033278
     RDKit          3D
8-Acetoxy-4'-methoxypinoresinol 4-glucoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   10.0533   -0.9953    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -0.7325   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333   -0.4310   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.3891    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976   -0.0821    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.1808   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.4911   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    1.3494    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.7158    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.2298    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.2073    1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.1693    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.2012    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1235    2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.4925   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.5639    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.6676   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.7376   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.7078    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    0.7720    1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    0.8815    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346   -0.2293    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178   -0.3543   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.3255   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9111   -1.4355   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    0.9929   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730    0.8183   -1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    2.0016   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8684    3.2605   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    2.0833    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    2.0369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.6060    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.5757    3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.4716    4.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.5347    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.3378   -1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.0666   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.7535   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.1308   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.1706   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -0.2278   -2.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    0.0206   -3.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -1.8884    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1168   -1.1581    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561   -0.0956    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8989   -0.5966    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -0.0706    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    0.9777   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.1689    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.4868    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -4.0333    3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.5174    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.7260    3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.4710   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.6927   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    0.8169   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.9663   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898   -0.7593   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819   -2.3395   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294   -1.0806    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8828   -1.4844   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595    1.3851   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9081    0.9665   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6155    1.8061    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    3.2457   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    3.0302    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    1.3604    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.3375    4.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.3254    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.4258    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.4631    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.8960   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -2.1686   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -1.6047    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.3282   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.1272   -3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.2500   -4.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.4914   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
  6 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 40  3  1  0
 38  7  1  0
 38 10  1  0
 35 16  1  0
 30 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 42 76  1  0
 42 77  1  0
 42 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,4-Dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₆O₁₃

Average Molecular Weight

592.5883

Monoisotopic Molecular Weight

592.215591238

IUPAC Name

1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

Traditional Name

1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3

InChI Key

ZKCRENDTQNGLGO-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 of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monosaccharide
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033278)
Cytoplasm (HMDB: HMDB0033278)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033278)

Source

Exogenous

Food

Food (HMDB: HMDB0033278)

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: HMDB0033278)

Not Available

Nutrient (HMDB: HMDB0033278)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.57	ALOGPS
logP	0.047	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.76 m³·mol⁻¹	ChemAxon
Polarizability	60.33 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]+	235.113	31661259
DarkChem	[M-H]-	229.326	31661259
DeepCCS	[M+H]+	221.222	30932474
DeepCCS	[M-H]-	218.827	30932474
DeepCCS	[M-2H]-	251.711	30932474
DeepCCS	[M+Na]+	227.135	30932474
AllCCS	[M+H]+	234.9	32859911
AllCCS	[M+H-H2O]+	233.5	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.4	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	232.9	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxy-4'-methoxypinoresinol 4-glucoside	COC1=C(OC)C=C(C=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4728.9	Standard polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside	COC1=C(OC)C=C(C=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4423.5	Standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside	COC1=C(OC)C=C(C=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4778.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)C=C1OC	4472.6	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TMS,isomer #2	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)C=C1OC	4453.7	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TMS,isomer #3	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)C=C1OC	4449.1	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TMS,isomer #4	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC	4451.2	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)C=C1OC	4360.0	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #2	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)C=C1OC	4327.5	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #3	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC	4349.9	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #4	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)C=C1OC	4320.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #5	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC	4339.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TMS,isomer #6	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC	4336.7	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,3TMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4277.7	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,3TMS,isomer #2	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4309.1	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,3TMS,isomer #3	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4271.8	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,3TMS,isomer #4	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4248.0	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,4TMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4241.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)C=C1OC	4723.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)C=C1OC	4728.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)C=C1OC	4717.3	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2OCC3(OC(C)=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)C=C1OC	4720.0	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4836.5	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4821.1	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4828.5	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4804.1	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4818.4	Semi standard non polar	33892256
8-Acetoxy-4'-methoxypinoresinol 4-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2OCC3(OC(C)=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)C=C1OC	4829.0	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-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ur-7542190000-505c85a328e11fcb8a31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0kjm-5452209000-fb7da33a9d1e42f479c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS ("8-Acetoxy-4'-methoxypinoresinol 4-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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-Acetoxy-4'-methoxypinoresinol 4-glucoside 10V, Positive-QTOF	splash10-001l-0103790000-5034208f106922d0027b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-001r-0216910000-d4a94017b092db1c1080	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-00kr-0913100000-7949d977025b0bb37a00	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-002f-3200590000-bf88e5b735466a4e6019	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-06vi-7204980000-462e020fb6817d871f5f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0a4i-9104300000-d00791533549c2f596ea	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 10V, Negative-QTOF	splash10-0006-0000090000-46ad403eb4928a59566c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 20V, Negative-QTOF	splash10-00lr-1113090000-a5aa2494121cc48a91e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 40V, Negative-QTOF	splash10-0btl-9113530000-9eefba3ebd417a7f7ecf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 10V, Positive-QTOF	splash10-0006-0000190000-5e7a06e9048df0bbc5bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 20V, Positive-QTOF	splash10-005c-0300490000-84a5426eadc2f41a5c8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 40V, Positive-QTOF	splash10-053r-1309220000-46b0c4f9e14733fe7988	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

FDB011301

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

73830447

PDB ID

Not Available

ChEBI ID

167988

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-Acetoxy-4'-methoxypinoresinol 4-glucoside (HMDB0033278)

MOL for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

3D MOL for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

3D SDF for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

3D-SDF for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

PDB for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

3D PDB for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

SMILES for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

INCHI for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

Structure for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

3D Structure for HMDB0033278 (8-Acetoxy-4'-methoxypinoresinol 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra