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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:10 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039926

Secondary Accession Numbers

HMDB39926

Metabolite Identification

Common Name

Lyoniresinol 9'-sulfate

Description

Lyoniresinol 9'-sulfate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on Lyoniresinol 9'-sulfate.

Structure

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


  Mrv0541 05061311302D          

 34 36  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 15  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32  4  1  0  0  0  0
 32 22  1  0  0  0  0
 33 10  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  2  0  0  0  0
 34 33  1  0  0  0  0
M  END

HMDB0039926
     RDKit          3D
Lyoniresinol 9'-sulfate
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.7467    0.8748   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.4367   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.2184   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.4096   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.1838    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.3802    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.8147    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.4911    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.5118    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.8426    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -3.8600    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -3.4957    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.1167    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.4038    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -2.1138    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -2.4443    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -2.7626   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.9446    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.4474   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.7475   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.0422   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    1.2822   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.6820   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    3.4650   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    5.0360   -1.4984 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4479    5.7010   -2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    5.0644   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    5.9233   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -0.2373    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.4364    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.8607    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -1.1015    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -0.2034    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.4011    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.0619   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.2025   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.7193   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.7384   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9887    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.2648    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -2.7242    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -3.0055    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -4.3683    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -5.1605    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -3.7829   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.7922   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -2.0572   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    1.5496    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0700    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.5167   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.1618   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.3361   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.8286   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.9021   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.0821    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.6974   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    5.4500    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4188    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -2.0091    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2744    4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2780    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.2388   -0.4184 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 22  6  1  0
 15  7  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 34 62  1  0
M  END


  Mrv0541 05061311302D          

 34 36  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 15  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32  4  1  0  0  0  0
 32 22  1  0  0  0  0
 33 10  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  2  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039926

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)

> <INCHI_KEY>
RRBNWWDPKOJFOA-UHFFFAOYSA-N

> <FORMULA>
C22H28O11S

> <MOLECULAR_WEIGHT>
500.516

> <EXACT_MASS>
500.135232428

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1750874109308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.4099670827964594

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.145176802600071

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1133826365324833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603733459812097

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
120.79079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039926
     RDKit          3D
Lyoniresinol 9'-sulfate
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.7467    0.8748   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.4367   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.2184   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.4096   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.1838    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.3802    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.8147    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.4911    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.5118    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.8426    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -3.8600    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -3.4957    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.1167    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.4038    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -2.1138    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -2.4443    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -2.7626   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.9446    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.4474   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.7475   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.0422   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    1.2822   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.6820   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    3.4650   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    5.0360   -1.4984 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4479    5.7010   -2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    5.0644   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    5.9233   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -0.2373    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.4364    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.8607    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -1.1015    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -0.2034    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.4011    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.0619   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.2025   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.7193   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.7384   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9887    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.2648    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -2.7242    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -3.0055    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -4.3683    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -5.1605    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -3.7829   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.7922   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -2.0572   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    1.5496    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0700    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.5167   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.1618   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.3361   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.8286   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.9021   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.0821    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.6974   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    5.4500    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4188    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -2.0091    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2744    4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2780    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.2388   -0.4184 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 22  6  1  0
 15  7  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 34 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.104  -4.056   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.564  -6.724   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      -1.334  -5.390   0.000  0.00  0.00           S+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   11   13                                                       
CONECT    6   11   17                                                       
CONECT    7   12   15                                                       
CONECT    8   12   16                                                       
CONECT    9   13   23                                                       
CONECT   10   14   33                                                       
CONECT   11    5    6   19                                                  
CONECT   12    7    8   18                                                  
CONECT   13    5    9   14                                                  
CONECT   14   10   13   18                                                  
CONECT   15    7   20   29                                                  
CONECT   16    8   20   30                                                  
CONECT   17    6   21   31                                                  
CONECT   18   12   14   19                                                  
CONECT   19   11   18   22                                                  
CONECT   20   15   16   24                                                  
CONECT   21   17   22   25                                                  
CONECT   22   19   21   32                                                  
CONECT   23    9                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   34                                                            
CONECT   27   34                                                            
CONECT   28   34                                                            
CONECT   29    1   15                                                       
CONECT   30    2   16                                                       
CONECT   31    3   17                                                       
CONECT   32    4   22                                                       
CONECT   33   10   34                                                       
CONECT   34   26   27   28   33                                             
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039926
HETATM    1  C1  UNL     1       3.747   0.875  -3.122  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.319   0.437  -1.891  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.531   0.218  -0.767  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.171   0.410  -0.775  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.397   0.184   0.368  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.032   0.380   0.406  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.886  -0.815   0.580  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.253  -0.491   0.762  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.142  -1.512   0.967  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.763  -2.843   1.004  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.680  -3.860   1.213  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.035  -3.496   1.391  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.434  -3.117   0.823  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.960  -4.404   0.842  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.477  -2.114   0.609  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.849  -2.444   0.428  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.313  -2.763  -0.896  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.628   0.945   0.709  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.065   1.447  -0.622  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.751   0.748  -1.782  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.106   1.042  -1.689  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.565   1.282  -0.691  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.028   2.682  -0.506  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.480   3.465  -1.519  1.00  0.00           O  
HETATM   25  S1  UNL     1       0.045   5.036  -1.498  1.00  0.00           S  
HETATM   26  O7  UNL     1      -0.448   5.701  -2.767  1.00  0.00           O  
HETATM   27  O8  UNL     1       1.563   5.064  -1.587  1.00  0.00           O  
HETATM   28  O9  UNL     1      -0.512   5.923  -0.216  1.00  0.00           O  
HETATM   29  C19 UNL     1       2.075  -0.237   1.491  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.436  -0.436   1.527  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.015  -0.861   2.708  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.279  -1.101   3.885  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.156  -0.203   0.384  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.537  -0.401   0.405  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.120   0.062  -3.520  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.536   1.202  -3.829  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.058   1.719  -2.874  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.717   0.738  -1.693  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.230   0.989   1.356  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.202  -1.265   1.108  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.144  -2.724   2.196  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.451  -3.005   0.463  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.687  -4.368   1.573  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.610  -5.160   0.994  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.956  -3.783  -1.148  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.418  -2.792  -0.919  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.877  -2.057  -1.635  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.184   1.550   1.501  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.728   1.070   0.623  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.331   2.517  -0.721  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.329   1.162  -2.708  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.629  -0.336  -1.763  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.283   1.829  -2.265  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.335   0.902  -1.704  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.351   3.082   0.458  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.110   2.697  -0.461  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.251   5.450   0.226  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.477  -0.419   2.399  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.665  -2.009   3.712  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.903  -1.274   4.762  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.571  -0.278   4.113  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.096  -0.239  -0.418  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   29   29
CONECT    6    7   22   39
CONECT    7    8   15   15
CONECT    8    9    9   18
CONECT    9   10   40
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   41   42   43
CONECT   13   14   15
CONECT   14   44
CONECT   15   16
CONECT   16   17
CONECT   17   45   46   47
CONECT   18   19   48   49
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   54
CONECT   23   24   55   56
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   57
CONECT   29   30   58
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   59   60   61
CONECT   33   34
CONECT   34   62
END

HMDB0039926
     RDKit          3D
Lyoniresinol 9'-sulfate
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.7467    0.8748   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.4367   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.2184   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.4096   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.1838    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.3802    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.8147    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.4911    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.5118    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.8426    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -3.8600    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -3.4957    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.1167    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.4038    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -2.1138    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -2.4443    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -2.7626   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.9446    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.4474   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.7475   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.0422   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    1.2822   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.6820   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    3.4650   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    5.0360   -1.4984 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4479    5.7010   -2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    5.0644   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    5.9233   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -0.2373    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.4364    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.8607    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -1.1015    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -0.2034    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.4011    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.0619   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.2025   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.7193   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.7384   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9887    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.2648    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -2.7242    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -3.0055    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -4.3683    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -5.1605    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -3.7829   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.7922   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -2.0572   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    1.5496    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0700    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.5167   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.1618   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.3361   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.8286   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.9021   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.0821    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.6974   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    5.4500    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4188    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -2.0091    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2744    4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2780    4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.2388   -0.4184 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 22  6  1  0
 15  7  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 34 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lyoniresinol 9'-sulfuric acid	Generator
Lyoniresinol 9'-sulphate	Generator
Lyoniresinol 9'-sulphuric acid	Generator
{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonate	HMDB
{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonate	HMDB
{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonic acid	HMDB
(-)-Lyoniresinol 9'-sulfuric acid	HMDB
(-)-Lyoniresinol 9'-sulphate	HMDB
(-)-Lyoniresinol 9'-sulphuric acid	HMDB

Chemical Formula

C₂₂H₂₈O₁₁S

Average Molecular Weight

500.516

Monoisotopic Molecular Weight

500.135232428

IUPAC Name

{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonic acid

Traditional Name

[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12

InChI Identifier

InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)

InChI Key

RRBNWWDPKOJFOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Methoxyphenol
Tetralin
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Phenol
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Alkyl sulfate
Organic sulfuric acid or derivatives
Ether
Primary alcohol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039926)
Cytoplasm (HMDB: HMDB0039926)

Cytoplasm (HMDB: HMDB0039926)
Extracellular (HMDB: HMDB0039926)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039926)

Source

Endogenous

Endogenous (HMDB: HMDB0039926)

Plant

Plant (HMDB: HMDB0039926)

Exogenous

Food

Food (HMDB: HMDB0039926)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0039926)

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	0.56 g/L	ALOGPS
logP	0.34	ALOGPS
logP	-0.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.79 m³·mol⁻¹	ChemAxon
Polarizability	49.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.468	31661259
DarkChem	[M-H]-	207.56	31661259
DeepCCS	[M-2H]-	248.098	30932474
DeepCCS	[M+Na]+	223.808	30932474
AllCCS	[M+H]+	211.9	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.8	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyoniresinol 9'-sulfate	COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12	6618.4	Standard polar	33892256
Lyoniresinol 9'-sulfate	COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12	3735.4	Standard non polar	33892256
Lyoniresinol 9'-sulfate	COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12	4105.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lyoniresinol 9'-sulfate,1TMS,isomer #1	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2	3982.7	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O	3967.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC(OC)=C1O	3956.6	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O	3985.9	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC(OC)=C1O[Si](C)(C)C	3826.2	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #2	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C)C2	3829.6	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO)C2	3866.6	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O	3810.1	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O	3834.1	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TMS,isomer #6	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O	3841.2	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O[Si](C)(C)C	3738.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3772.6	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	3759.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O	3736.6	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,4TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3708.2	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,4TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4190.2	Standard non polar	33892256
Lyoniresinol 9'-sulfate,1TBDMS,isomer #1	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2	4266.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TBDMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O	4227.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TBDMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC(OC)=C1O	4232.9	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,1TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4190.4	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4341.9	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #2	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)C2	4356.9	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)C2	4335.7	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O	4321.9	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4320.1	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,2TBDMS,isomer #6	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4297.8	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TBDMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4456.4	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TBDMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4457.0	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TBDMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C2	4461.8	Semi standard non polar	33892256
Lyoniresinol 9'-sulfate,3TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4424.4	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 - Lyoniresinol 9'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-0103900000-b84f4ddc8eca5bd343b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniresinol 9'-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-020r-1000139000-46caed72ec158f8eaecb	2017-10-06	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 - Lyoniresinol 9'-sulfate 10V, Positive-QTOF	splash10-0ue9-0002950000-bbbf04b749deee8b7627	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 20V, Positive-QTOF	splash10-0uei-1116900000-4c761f9bffe8a6c0248a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 40V, Positive-QTOF	splash10-0lk9-0309500000-2dd1e2bd58c8a67ff310	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 10V, Negative-QTOF	splash10-0002-1000900000-07ad62dbd0683ce527a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 20V, Negative-QTOF	splash10-0f7k-2000900000-27e171c8c228ba60b7dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 40V, Negative-QTOF	splash10-0uea-5003900000-a34d7d993b7ea0fdccd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 10V, Positive-QTOF	splash10-0uk9-0009410000-35cc210dae7e9ffe65f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 20V, Positive-QTOF	splash10-0uki-0049400000-4118a9b7b2ce955b7bbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 40V, Positive-QTOF	splash10-00ds-0049100000-300de83a34f8bc35950a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 10V, Negative-QTOF	splash10-0002-0000900000-a925d39acd554b951d01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 20V, Negative-QTOF	splash10-0fr2-1000900000-113cf7df02fd6c58dd0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniresinol 9'-sulfate 40V, Negative-QTOF	splash10-0002-2008900000-44f6b9bb68f6bb1c1004	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019588

KNApSAcK ID

Not Available

Chemspider ID

35014899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74083657

PDB ID

Not Available

ChEBI ID

168801

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 Lyoniresinol 9'-sulfate (HMDB0039926)

MOL for HMDB0039926 (Lyoniresinol 9'-sulfate)

3D MOL for HMDB0039926 (Lyoniresinol 9'-sulfate)

3D SDF for HMDB0039926 (Lyoniresinol 9'-sulfate)

3D-SDF for HMDB0039926 (Lyoniresinol 9'-sulfate)

PDB for HMDB0039926 (Lyoniresinol 9'-sulfate)

3D PDB for HMDB0039926 (Lyoniresinol 9'-sulfate)

SMILES for HMDB0039926 (Lyoniresinol 9'-sulfate)

INCHI for HMDB0039926 (Lyoniresinol 9'-sulfate)

Structure for HMDB0039926 (Lyoniresinol 9'-sulfate)

3D Structure for HMDB0039926 (Lyoniresinol 9'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra