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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:27:21 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036323

Secondary Accession Numbers

HMDB36323

Metabolite Identification

Common Name

Secoisolariciresinol 9,9'-diglucoside

Description

Secoisolariciresinol 9,9'-diglucoside 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. Secoisolariciresinol 9,9'-diglucoside has been detected, but not quantified in, several different foods, such as fats and oils, coffee and coffee products, annual wild rice (Zizania aquatica), rice (Oryza sativa), and robusta coffees (Coffea canephora). This could make secoisolariciresinol 9,9'-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Secoisolariciresinol 9,9'-diglucoside.

Structure

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


  Mrv0541 02241209382D          

 48 51  0  0  0  0            999 V2000
   -1.4987   -0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7999   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2764   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9763   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2138    3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4514    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 38  1  0  0  0  0
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 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0036323
     RDKit          3D
Secoisolariciresinol 9,9'-diglucoside
 94 97  0  0  0  0  0  0  0  0999 V2000
    4.7973    0.1136    4.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -0.8471    4.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.2481    4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.7211    2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1106    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.5362    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -1.4461   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.5523   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.2485   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.6658    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5925    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0725    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -2.9639    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -2.9734    3.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.6807    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.2562    2.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.2998    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.9336    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.4799   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.9028   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0256   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.1094   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.3520   -2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.5596   -3.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.6497   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.4341   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   -0.0288   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -0.7248   -5.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.4830   -4.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    2.6935   -3.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.2486   -5.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.5044   -6.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7864   -0.4326   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9795    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5653    1.0752    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    1.8404    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    1.6057   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.9340   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2304   -3.4131    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.4715    6.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 48 94  1  0
M  END


  Mrv0541 02241209382D          

 48 51  0  0  0  0            999 V2000
   -1.4987   -0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3

> <INCHI_KEY>
SBVBJPHMDABKJV-UHFFFAOYSA-N

> <FORMULA>
C32H46O16

> <MOLECULAR_WEIGHT>
686.698

> <EXACT_MASS>
686.278585424

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5126752538616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.2088102086666646

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.550882187888375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.958288819175213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987793275

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
164.11360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036323
     RDKit          3D
Secoisolariciresinol 9,9'-diglucoside
 94 97  0  0  0  0  0  0  0  0999 V2000
    4.7973    0.1136    4.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -0.8471    4.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.2481    4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.7211    2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1106    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.5362    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -1.4461   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.5523   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.2485   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.6658    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5925    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0725    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -2.9639    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -2.9734    3.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.6807    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.2562    2.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.2998    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.9336    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.4799   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.9028   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0256   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.1094   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.3520   -2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.5596   -3.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.6497   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.4341   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   -0.0288   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -0.7248   -5.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.4830   -4.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    2.6935   -3.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.2486   -5.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.5044   -6.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.0867   -5.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.0239   -5.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.1676   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.4326   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9795    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.2350    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653    1.0752    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    1.8404    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    1.6057   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.9340   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.5976   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.8765   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.0824    2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -2.6428    4.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.2306    4.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -2.7692    6.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    0.8056    5.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.3982    4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    0.7182    3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.0669    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.2084    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.0650    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.1583    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -3.0655   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.4032    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.2920    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -2.1264    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -3.9934    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -2.5717    3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -3.7569    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.7179    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -0.4342    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    1.0347    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920    0.2961    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    0.1601   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.1180   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.9355   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.1790   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.0704   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.5506   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    0.9022   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.8898   -4.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.6339   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -0.5217   -6.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.7117   -5.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    3.0810   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.9961   -4.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.7651   -7.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.0595   -5.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.9449   -5.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -2.2736   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -0.9804   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.0207    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -0.6902    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    1.4000    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    4.5709   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    2.9849   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.8930   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.3426   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.5005    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -3.4131    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.4715    6.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 19 10  1  0
 33 24  1  0
 44 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 48 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.798  -0.643   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.258  -0.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.488  -1.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.258  -3.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.798  -3.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.568  -1.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.108  -1.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.878  -3.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.108  -4.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.568  -4.642   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.878  -5.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.418  -5.977   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.418  -3.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.983  -5.977   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.445  -5.977   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.675  -4.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.135  -4.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.360  -3.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.135  -1.973   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.675  -1.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.445  -3.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.983  -3.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.822  -3.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.052  -1.973   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.822  -0.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.360  -0.643   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.132   0.640   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.362   1.973   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.132   3.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.672   3.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.443   1.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.672   0.640   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.443  -0.694   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.983   1.973   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.443   4.642   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.362   4.642   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.132   5.977   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.132   0.640   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.362   1.973   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.132   3.307   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.672   3.307   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.443   1.973   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.672   0.640   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.443  -0.694   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.983   1.973   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.443   4.642   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.362   4.642   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.132   5.977   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14   15                                                            
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24    3   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   38                                                       
CONECT   27    1   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   27   31   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36                                                            
CONECT   38   26   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0258203
HETATM    1  C1  UNL     1      -4.216   1.076  -3.721  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.016  -0.148  -4.414  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.718  -0.711  -4.405  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.688  -0.098  -3.751  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.434  -0.629  -3.734  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.735  -0.062  -3.100  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.121  -0.430  -1.707  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.437   0.342  -1.487  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.112   0.277  -0.412  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.999   0.621   0.850  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.210  -0.550   1.631  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.889  -0.352   2.949  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.079  -1.703   3.644  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.255  -2.653   3.078  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.945   0.574   3.552  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.637   0.836   4.867  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.867   1.872   2.754  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.557   2.324   2.860  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.167   1.567   1.302  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.035   2.760   0.594  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.191  -0.132  -0.616  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.120   1.346  -0.561  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.018   1.583   0.507  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.332   2.923   0.616  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.688   3.055   0.307  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.003   4.376  -0.013  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.431   4.446  -0.450  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.339   4.027   0.508  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.665   5.311   1.126  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.855   5.897   1.555  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.085   4.563   2.304  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.104   4.046   3.136  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.083   3.522   1.959  1.00  0.00           C  
HETATM   34  O13 UNL     1      -1.197   2.494   2.899  1.00  0.00           O  
HETATM   35  C22 UNL     1      -1.031  -0.919  -0.377  1.00  0.00           C  
HETATM   36  C23 UNL     1      -0.818  -2.356  -0.062  1.00  0.00           C  
HETATM   37  C24 UNL     1      -0.528  -2.779   1.222  1.00  0.00           C  
HETATM   38  C25 UNL     1      -0.353  -4.111   1.504  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.463  -5.056   0.511  1.00  0.00           C  
HETATM   40  O14 UNL     1      -0.293  -6.424   0.753  1.00  0.00           O  
HETATM   41  C27 UNL     1      -0.755  -4.647  -0.785  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.860  -5.615  -1.763  1.00  0.00           O  
HETATM   43  C28 UNL     1      -1.159  -5.292  -3.116  1.00  0.00           C  
HETATM   44  C29 UNL     1      -0.932  -3.282  -1.061  1.00  0.00           C  
HETATM   45  C30 UNL     1      -0.243  -1.842  -4.422  1.00  0.00           C  
HETATM   46  C31 UNL     1      -1.290  -2.435  -5.069  1.00  0.00           C  
HETATM   47  C32 UNL     1      -2.561  -1.903  -5.089  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.613  -2.533  -5.760  1.00  0.00           O  
HETATM   49  H1  UNL     1      -3.888   1.028  -2.676  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.291   1.327  -3.729  1.00  0.00           H  
HETATM   51  H3  UNL     1      -3.685   1.913  -4.224  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.896   0.821  -3.257  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.639  -0.333  -3.741  1.00  0.00           H  
HETATM   54  H6  UNL     1       0.692   1.062  -3.229  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.441  -1.505  -1.740  1.00  0.00           H  
HETATM   56  H8  UNL     1       3.071  -0.043  -2.371  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.265   1.414  -1.824  1.00  0.00           H  
HETATM   58  H10 UNL     1       2.124   1.166   1.236  1.00  0.00           H  
HETATM   59  H11 UNL     1       1.875   0.020   3.126  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.137  -2.039   3.439  1.00  0.00           H  
HETATM   61  H13 UNL     1       3.008  -1.624   4.737  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.934  -3.306   3.754  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.919   0.077   3.403  1.00  0.00           H  
HETATM   64  H16 UNL     1       2.684   0.678   5.062  1.00  0.00           H  
HETATM   65  H17 UNL     1       4.557   2.625   3.173  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.241   2.353   3.797  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.127   1.070   1.160  1.00  0.00           H  
HETATM   68  H20 UNL     1       3.557   3.455   1.136  1.00  0.00           H  
HETATM   69  H21 UNL     1       0.804  -0.378   0.362  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.700   1.602  -1.470  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.783   1.977  -0.472  1.00  0.00           H  
HETATM   72  H24 UNL     1      -0.797   3.541  -0.149  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.369   4.662  -0.877  1.00  0.00           H  
HETATM   74  H26 UNL     1      -4.697   5.491  -0.789  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.606   3.825  -1.360  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.233   4.043   0.071  1.00  0.00           H  
HETATM   77  H29 UNL     1      -1.994   6.133   0.806  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.037   6.661   0.949  1.00  0.00           H  
HETATM   79  H31 UNL     1      -1.564   5.335   2.937  1.00  0.00           H  
HETATM   80  H32 UNL     1      -3.949   4.462   2.840  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.031   3.927   2.040  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.514   2.841   3.768  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.476  -0.495   0.590  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.844  -0.863  -1.086  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.449  -2.015   1.979  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.123  -4.426   2.530  1.00  0.00           H  
HETATM   87  H39 UNL     1      -0.078  -6.693   1.724  1.00  0.00           H  
HETATM   88  H40 UNL     1      -0.289  -4.819  -3.600  1.00  0.00           H  
HETATM   89  H41 UNL     1      -1.994  -4.559  -3.109  1.00  0.00           H  
HETATM   90  H42 UNL     1      -1.409  -6.191  -3.703  1.00  0.00           H  
HETATM   91  H43 UNL     1      -1.170  -3.008  -2.076  1.00  0.00           H  
HETATM   92  H44 UNL     1       0.765  -2.294  -4.424  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.148  -3.373  -5.604  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.535  -2.170  -5.789  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   52
CONECT    5    6   45   45
CONECT    6    7   53   54
CONECT    7    8   21   55
CONECT    8    9   56   57
CONECT    9   10
CONECT   10   11   19   58
CONECT   11   12
CONECT   12   13   15   59
CONECT   13   14   60   61
CONECT   14   62
CONECT   15   16   17   63
CONECT   16   64
CONECT   17   18   19   65
CONECT   18   66
CONECT   19   20   67
CONECT   20   68
CONECT   21   22   35   69
CONECT   22   23   70   71
CONECT   23   24
CONECT   24   25   33   72
CONECT   25   26
CONECT   26   27   29   73
CONECT   27   28   74   75
CONECT   28   76
CONECT   29   30   31   77
CONECT   30   78
CONECT   31   32   33   79
CONECT   32   80
CONECT   33   34   81
CONECT   34   82
CONECT   35   36   83   84
CONECT   36   37   37   44
CONECT   37   38   85
CONECT   38   39   39   86
CONECT   39   40   41
CONECT   40   87
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   88   89   90
CONECT   44   91
CONECT   45   46   92
CONECT   46   47   47   93
CONECT   47   48
CONECT   48   94
END

HMDB0036323
     RDKit          3D
Secoisolariciresinol 9,9'-diglucoside
 94 97  0  0  0  0  0  0  0  0999 V2000
    4.7973    0.1136    4.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -0.8471    4.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.2481    4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.7211    2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1106    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.5362    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -1.4461   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.5523   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.2485   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.6658    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.5925    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0725    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -2.9639    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -2.9734    3.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.6807    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.2562    2.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.2998    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.9336    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.4799   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.9028   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0256   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.1094   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.3520   -2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.5596   -3.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.6497   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.4341   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   -0.0288   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -0.7248   -5.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.4830   -4.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    2.6935   -3.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.2486   -5.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.5044   -6.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.0867   -5.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.0239   -5.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.1676   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.4326   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9795    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.2350    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653    1.0752    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    1.8404    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    1.6057   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.9340   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.5976   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.8765   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.0824    2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -2.6428    4.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.2306    4.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -2.7692    6.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    0.8056    5.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.3982    4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    0.7182    3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.0669    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.2084    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.0650    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.1583    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -3.0655   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.4032    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.2920    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -2.1264    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -3.9934    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -2.5717    3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -3.7569    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.7179    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -0.4342    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    1.0347    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920    0.2961    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    0.1601   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.1180   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.9355   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.1790   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.0704   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.5506   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    0.9022   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.8898   -4.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.6339   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -0.5217   -6.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.7117   -5.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    3.0810   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.9961   -4.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.7651   -7.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.0595   -5.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.9449   -5.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -2.2736   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -0.9804   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.0207    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -0.6902    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    1.4000    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    4.5709   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    2.9849   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.8930   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.3426   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.5005    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -3.4131    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.4715    6.4255 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
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  7 21  1  0
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 48 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Secoisolariciresinol diglucoside	HMDB
SDG	HMDB
2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside	MeSH, HMDB
BMHB-DiGlc	MeSH, HMDB
Secoisolariciresinol diglucoside	MeSH, HMDB

Chemical Formula

C₃₂H₄₆O₁₆

Average Molecular Weight

686.698

Monoisotopic Molecular Weight

686.278585424

IUPAC Name

2-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

158932-33-3

SMILES

COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3

InChI Key

SBVBJPHMDABKJV-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
Dibenzylbutane lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monosaccharide
Oxane
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-1.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.11 m³·mol⁻¹	ChemAxon
Polarizability	69.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.29	31661259
DarkChem	[M-H]-	244.287	31661259
DeepCCS	[M+H]+	243.692	30932474
DeepCCS	[M-H]-	241.344	30932474
DeepCCS	[M-2H]-	274.583	30932474
DeepCCS	[M+Na]+	249.495	30932474
AllCCS	[M+H]+	250.6	32859911
AllCCS	[M+H-H2O]+	249.7	32859911
AllCCS	[M+NH4]+	251.3	32859911
AllCCS	[M+Na]+	251.5	32859911
AllCCS	[M-H]-	244.4	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Secoisolariciresinol 9,9'-diglucoside	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O	5284.6	Standard polar	33892256
Secoisolariciresinol 9,9'-diglucoside	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O	5405.3	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O	5677.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5722.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5250.2	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5711.2	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5117.4	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5681.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5100.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5690.0	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5130.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5770.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5188.3	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5556.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5224.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5560.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5034.9	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5521.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5019.1	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #12	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5549.0	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #12	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5044.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #13	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5541.9	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #13	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5001.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #14	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5542.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #14	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5032.4	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #15	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5616.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #15	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5078.2	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #16	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5616.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #16	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5078.2	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #17	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5480.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #17	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5000.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #18	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5508.8	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #18	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5030.3	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #19	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5551.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #19	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5014.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5555.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5117.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #20	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5568.2	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #20	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5061.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #21	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5568.2	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #21	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5061.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #22	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5538.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #22	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5054.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #23	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5598.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #23	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5088.0	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #24	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5598.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #24	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5088.0	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #25	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	5679.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #25	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	5131.9	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5509.8	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5103.4	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5537.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5127.8	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5576.6	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5112.3	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5529.9	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5097.4	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5559.8	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5119.1	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5615.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5177.0	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #9	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5615.1	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,2TMS,isomer #9	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	5177.0	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5942.3	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5435.1	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5968.9	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5314.3	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5933.9	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5295.5	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5943.7	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	5323.4	Standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	6002.4	Semi standard non polar	33892256
Secoisolariciresinol 9,9'-diglucoside,1TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5385.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Secoisolariciresinol 9,9'-diglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avr-5900115000-5801aa972e5a7b808ac2	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-000i-0000009000-2c196b0e17abc3b35d54	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01ri-0935000000-7609cc0e80a2da0c4a6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01rj-0944000000-2397093f91d15b4e1ab7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-00di-0202092000-fdfbfc4b6eadffd0244f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01tj-0429010000-08e39d61a61f9500ca03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Negative-QTOF	splash10-000i-0002029000-9c0a824ff5428df48e29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-000i-0000009000-1979de2e3fc85131aa56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-03di-1219000000-08dd6e80259ecfeb41b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-000i-0001029000-9aef9119db42a9b27c70	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01p9-0900000000-05a9c9ad2613f6186b9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-00di-0101092000-d6a8fd368a7ef58ddb21	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-03ds-0009023000-8ba49ec2251f5288f767	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01tj-0419011000-e9eda6ff9df94ad37e68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-000i-0000009000-9ee2195f16541778e0d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-000i-0900000000-d4b869e5fa522ad14af7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-03dr-0009024000-753460025d3607ef62e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-01rj-0529011000-9500db9cbd26ab8f0762	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-03di-2619000000-4730b244e8d21b3dc671	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 6V, Positive-QTOF	splash10-03di-4719000000-3a8fca553db66ab34c2b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 10V, Positive-QTOF	splash10-052r-0202169000-4b8994f9ccdaa53c506d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 20V, Positive-QTOF	splash10-0a71-0608192000-a805a16f9732b17cda4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 40V, Positive-QTOF	splash10-05nn-6906276000-bb8f162305eb3554d971	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 10V, Negative-QTOF	splash10-000i-1300039000-13bb31333eed6e4c13fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 20V, Negative-QTOF	splash10-08p0-6900058000-92832a39fbd72b660721	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisolariciresinol 9,9'-diglucoside 40V, Negative-QTOF	splash10-0007-9500350000-4507f98c48a0de715881	2015-04-25	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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015194

KNApSAcK ID

Not Available

Chemspider ID

28574356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74328989

PDB ID

Not Available

ChEBI ID

172801

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 Secoisolariciresinol 9,9'-diglucoside (HMDB0036323)

MOL for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

3D MOL for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

3D SDF for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

3D-SDF for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

PDB for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

3D PDB for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

SMILES for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

INCHI for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

Structure for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

3D Structure for HMDB0036323 (Secoisolariciresinol 9,9'-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra