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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:54:36 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isolariciresinol sulfate

Description

Isolariciresinol 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 Isolariciresinol sulfate.

Structure

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


  Mrv1533004161502182D          

 30 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    1.4289    0.0000    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
    2.8579    0.0000    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.1730    0.0000 O   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
    2.8579   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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
    1.4289   -4.1250    0.0000 O   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
    2.1434   -2.8875    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   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0240703
     RDKit          3D
Isolariciresinol sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
   -2.6152   -2.4812   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.4758   -0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.7676    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.0009    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.2594    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.5689    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.2511    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.5425    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.3410    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -3.6096    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.8780    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -2.6684   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -2.1787   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.6032   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.1935   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.5561   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.0135   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.3518   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.7509   -3.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.8489    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    2.1007    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    3.3167   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    3.4888   -0.7963 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0512    2.6976    0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    3.0502   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    5.1078   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.3471    2.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0932    2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8088    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -2.5668    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.6498   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -3.2799   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -1.4966   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.9934   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.8702    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8816    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -4.0006    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -1.1645   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -2.1563   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.8632   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.1913   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.5432   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.2315    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    3.1043   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.2343   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.6186   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7425   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.7309    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2638   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.1671    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4920    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    0.2098    3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.1136    3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433   -2.5892    2.7966 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 20  6  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END


  Mrv1533004161502182D          

 30 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    1.4289    0.0000    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
    2.8579    0.0000    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.1730    0.0000 O   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
    2.8579   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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
    1.4289   -4.1250    0.0000 O   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
    2.1434   -2.8875    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   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240703

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)

> <INCHI_KEY>
IHFCQBGVSIXPDS-UHFFFAOYSA-N

> <FORMULA>
C20H24O9S

> <MOLECULAR_WEIGHT>
440.46

> <EXACT_MASS>
440.114103527

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62922941244327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.006442635358224151

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.740609014294872

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9657535811174922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603731801250296

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
107.86439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240703
     RDKit          3D
Isolariciresinol sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
   -2.6152   -2.4812   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.4758   -0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.7676    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.0009    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.2594    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.5689    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.2511    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.5425    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.3410    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -3.6096    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.8780    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -2.6684   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -2.1787   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.6032   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.1935   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.5561   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.0135   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.3518   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.7509   -3.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.8489    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    2.1007    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    3.3167   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    3.4888   -0.7963 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0512    2.6976    0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    3.0502   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    5.1078   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.3471    2.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0932    2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8088    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -2.5668    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.6498   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -3.2799   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -1.4966   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.9934   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.8702    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8816    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -4.0006    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -1.1645   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -2.1563   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.8632   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.1913   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.5432   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.2315    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    3.1043   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.2343   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.6186   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7425   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.7309    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2638   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.1671    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4920    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    0.2098    3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.1136    3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433   -2.5892    2.7966 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 20  6  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       9.336  -5.390   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.566  -6.724   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.106  -4.056   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   18   27                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18                                                       
CONECT   27   17    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0240703
HETATM    1  C1  UNL     1      -2.615  -2.481  -1.878  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.206  -2.476  -0.594  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.711  -1.768   0.469  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.562  -1.001   0.303  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.009  -0.259   1.342  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.214   0.569   1.187  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.385  -0.251   0.815  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.510  -1.543   1.316  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.579  -2.341   1.001  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.659  -3.610   1.520  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.565  -1.878   0.173  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.676  -2.668  -0.172  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.684  -2.179  -1.026  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.476  -0.603  -0.344  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.370   0.193  -0.006  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.298   1.556  -0.576  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.871   2.013  -0.771  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.311   1.352  -1.986  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.125   1.751  -3.076  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.052   1.849   0.478  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.389   2.101   0.166  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.581   3.317  -0.501  1.00  0.00           O  
HETATM   23  S1  UNL     1      -3.224   3.489  -0.796  1.00  0.00           S  
HETATM   24  O6  UNL     1      -4.051   2.698   0.179  1.00  0.00           O  
HETATM   25  O7  UNL     1      -3.589   3.050  -2.196  1.00  0.00           O  
HETATM   26  O8  UNL     1      -3.693   5.108  -0.611  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.691  -0.347   2.543  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.823  -1.093   2.735  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.340  -1.809   1.695  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.494  -2.567   1.898  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.506  -2.650  -1.781  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.032  -3.280  -2.524  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.837  -1.497  -2.339  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.098  -0.993  -0.665  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.459   0.870   2.276  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.700  -1.882   1.978  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.964  -4.001   2.134  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.014  -1.164  -0.767  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.361  -2.156  -2.095  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.561  -2.863  -0.899  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.231  -0.191  -1.004  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.861   1.543  -1.531  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.861   2.231   0.105  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.917   3.104  -0.992  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.484   0.234  -1.952  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.721   1.619  -2.218  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.217   2.742  -2.960  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.362   2.731   1.134  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.855   1.264  -0.408  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.944   2.167   1.122  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.234   5.492   0.193  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.308   0.210   3.391  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.308  -1.114   3.714  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.943  -2.589   2.797  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   34
CONECT    5    6   27   27
CONECT    6    7   20   35
CONECT    7    8    8   15
CONECT    8    9   36
CONECT    9   10   11   11
CONECT   10   37
CONECT   11   12   14
CONECT   12   13
CONECT   13   38   39   40
CONECT   14   15   15   41
CONECT   15   16
CONECT   16   17   42   43
CONECT   17   18   20   44
CONECT   18   19   45   46
CONECT   19   47
CONECT   20   21   48
CONECT   21   22   49   50
CONECT   22   23
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   51
CONECT   27   28   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   54
END

HMDB0240703
     RDKit          3D
Isolariciresinol sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
   -2.6152   -2.4812   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.4758   -0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.7676    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.0009    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.2594    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.5689    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.2511    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.5425    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.3410    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -3.6096    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.8780    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -2.6684   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -2.1787   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.6032   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.1935   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.5561   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.0135   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.3518   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.7509   -3.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.8489    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    2.1007    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    3.3167   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    3.4888   -0.7963 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0512    2.6976    0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    3.0502   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    5.1078   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.3471    2.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0932    2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8088    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -2.5668    1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.6498   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -3.2799   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -1.4966   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.9934   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.8702    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8816    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -4.0006    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -1.1645   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -2.1563   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.8632   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.1913   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.5432   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.2315    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    3.1043   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.2343   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.6186   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7425   -2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.7309    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.2638   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.1671    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4920    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    0.2098    3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.1136    3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433   -2.5892    2.7966 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 20  6  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isolariciresinol sulfuric acid	Generator
Isolariciresinol sulphate	Generator
Isolariciresinol sulphuric acid	Generator
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonate	HMDB
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonate	HMDB
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonic acid	HMDB

Chemical Formula

C₂₀H₂₄O₉S

Average Molecular Weight

440.46

Monoisotopic Molecular Weight

440.114103527

IUPAC Name

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

Traditional Name

[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2

InChI Identifier

InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)

InChI Key

IHFCQBGVSIXPDS-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240703)

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
logP	0.2	ALOGPS
logP	0.0064	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.86 m³·mol⁻¹	ChemAxon
Polarizability	43.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	204.229	30932474
DeepCCS	[M-H]-	201.871	30932474
DeepCCS	[M-2H]-	235.864	30932474
DeepCCS	[M+Na]+	211.326	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8324 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1464.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	406.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	238.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	802.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	959.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	282.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	199.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol sulfate	COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2	6623.9	Standard polar	33892256
Isolariciresinol sulfate	COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2	3392.4	Standard non polar	33892256
Isolariciresinol sulfate	COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2	3807.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol sulfate,1TMS,isomer #1	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2	3820.1	Semi standard non polar	33892256
Isolariciresinol sulfate,1TMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O	3792.8	Semi standard non polar	33892256
Isolariciresinol sulfate,1TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O	3793.3	Semi standard non polar	33892256
Isolariciresinol sulfate,1TMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3780.3	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C	3686.4	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #2	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C)C2	3682.4	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #3	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO)C2	3698.2	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O	3636.9	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #5	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3661.9	Semi standard non polar	33892256
Isolariciresinol sulfate,2TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3648.8	Semi standard non polar	33892256
Isolariciresinol sulfate,3TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C	3571.0	Semi standard non polar	33892256
Isolariciresinol sulfate,3TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3611.8	Semi standard non polar	33892256
Isolariciresinol sulfate,3TMS,isomer #3	COC1=CC2=C(C=C1O)C(C1=CC=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	3579.0	Semi standard non polar	33892256
Isolariciresinol sulfate,3TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3550.0	Semi standard non polar	33892256
Isolariciresinol sulfate,4TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3536.8	Semi standard non polar	33892256
Isolariciresinol sulfate,4TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3960.4	Standard non polar	33892256
Isolariciresinol sulfate,4TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4416.7	Standard polar	33892256
Isolariciresinol sulfate,1TBDMS,isomer #1	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2	4126.6	Semi standard non polar	33892256
Isolariciresinol sulfate,1TBDMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O	4086.4	Semi standard non polar	33892256
Isolariciresinol sulfate,1TBDMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O	4098.0	Semi standard non polar	33892256
Isolariciresinol sulfate,1TBDMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	4040.3	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	4218.8	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #2	COC1=CC2=C(C=C1O)C(C1=CC=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	4243.7	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #3	COC1=CC2=C(C=C1O)C(C1=CC=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	4210.6	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #4	COC1=CC(C2C3=CC(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=C1O	4184.5	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #5	COC1=CC(C2C3=CC(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=C1O	4182.5	Semi standard non polar	33892256
Isolariciresinol sulfate,2TBDMS,isomer #6	COC1=CC(C2C3=CC(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=C1O	4161.8	Semi standard non polar	33892256
Isolariciresinol sulfate,3TBDMS,isomer #1	COC1=CC(C2C3=CC(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=C1O[Si](C)(C)C(C)(C)C	4330.0	Semi standard non polar	33892256
Isolariciresinol sulfate,3TBDMS,isomer #2	COC1=CC(C2C3=CC(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=C1O[Si](C)(C)C(C)(C)C	4306.6	Semi standard non polar	33892256
Isolariciresinol sulfate,3TBDMS,isomer #3	COC1=CC2=C(C=C1O)C(C1=CC=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	4345.7	Semi standard non polar	33892256
Isolariciresinol sulfate,3TBDMS,isomer #4	COC1=CC(C2C3=CC(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=C1O	4301.6	Semi standard non polar	33892256
Isolariciresinol sulfate,4TBDMS,isomer #1	COC1=CC(C2C3=CC(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=C1O[Si](C)(C)C(C)(C)C	4464.8	Semi standard non polar	33892256
Isolariciresinol sulfate,4TBDMS,isomer #1	COC1=CC(C2C3=CC(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=C1O[Si](C)(C)C(C)(C)C	4924.4	Standard non polar	33892256
Isolariciresinol sulfate,4TBDMS,isomer #1	COC1=CC(C2C3=CC(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=C1O[Si](C)(C)C(C)(C)C	4533.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74087474

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Isolariciresinol sulfate (HMDB0240703)

MOL for HMDB0240703 (Isolariciresinol sulfate)

3D MOL for HMDB0240703 (Isolariciresinol sulfate)

3D SDF for HMDB0240703 (Isolariciresinol sulfate)

3D-SDF for HMDB0240703 (Isolariciresinol sulfate)

PDB for HMDB0240703 (Isolariciresinol sulfate)

3D PDB for HMDB0240703 (Isolariciresinol sulfate)

SMILES for HMDB0240703 (Isolariciresinol sulfate)

INCHI for HMDB0240703 (Isolariciresinol sulfate)

Structure for HMDB0240703 (Isolariciresinol sulfate)

3D Structure for HMDB0240703 (Isolariciresinol sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized