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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:48:37 UTC

Update Date

2021-09-22 16:48:37 UTC

HMDB ID

HMDB0301743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxysecoisolariciresinol

Description

7-hydroxysecoisolariciresinol is a member of the class of compounds known as dibenzylbutane lignans. Dibenzylbutane lignans are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-hydroxysecoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxysecoisolariciresinol can be found in sesame, which makes 7-hydroxysecoisolariciresinol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212102D          

 27 28  0  0  0  0            999 V2000
   -2.5929    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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  2  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
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END

HMDB0301743
     RDKit          3D
7-Hydroxysecoisolariciresinol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.1444   -3.0319   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9951   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4735   -1.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1868   -0.8447   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.9323   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.3381    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.0058    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.4638    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.7929    2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.3510    4.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.5234    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.8036    1.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    3.4684    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.9383    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6473   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6486   -1.2726   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8182   -2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.0791    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.8427    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    2.0705   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.7854   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    2.3274    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    3.0556    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0946    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    0.6117    1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.6490    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.3834    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.6958   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -3.7156   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -2.5308   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.1517   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.4746   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.4141   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.1523   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.4557   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -1.9904    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0129    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.2600    4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    4.4255    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    2.8373   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.6899    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.5227   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.2109   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1038   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.5344   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.3093   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.7064   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -2.9126   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.7042    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.8143    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.4692   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.7551   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.6599    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.5591    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.4599    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.8294    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.5877    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 14  6  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv0541 02241212102D          

 27 28  0  0  0  0            999 V2000
   -2.5929    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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  2  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
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301743

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1

> <INCHI_KEY>
BBZFADZHJBEXSO-QQROTITISA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80257906539081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.786590849000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.430268260036737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.754581601552122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1584474059531553

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
106.22409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301743
     RDKit          3D
7-Hydroxysecoisolariciresinol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.1444   -3.0319   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9951   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4735   -1.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1868   -0.8447   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.9323   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.3381    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.0058    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.4638    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.7929    2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.3510    4.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.5234    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.8036    1.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    3.4684    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.9383    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6473   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6486   -1.2726   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8182   -2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.0791    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.8427    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    2.0705   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.7854   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    2.3274    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    3.0556    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0946    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    0.6117    1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.6490    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.3834    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.6958   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -3.7156   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -2.5308   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.1517   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.4746   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.4141   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.1523   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.4557   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -1.9904    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0129    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.2600    4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    4.4255    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    2.8373   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.6899    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.5227   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.2109   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1038   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.5344   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.3093   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.7064   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -2.9126   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.7042    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.8143    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.4692   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.7551   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.6599    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.5591    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.4599    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.8294    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.5877    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 14  6  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.840   3.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.174   2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.174   1.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.840   0.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.506   1.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.506   2.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.173   3.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.839   2.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.839   1.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.495   3.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.828   2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.495   0.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.828   1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.173  -1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.506  -2.035   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.506  -3.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.173  -4.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.839  -3.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.839  -2.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.173   0.275   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.495  -4.345   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.828  -3.575   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.173  -5.885   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.507   3.355   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.841   2.585   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.507   0.275   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.173   4.895   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   20   12                                                  
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14   15   19   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18                                                       
CONECT   20    9   14                                                       
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   17                                                            
CONECT   24    2   25                                                       
CONECT   25   24                                                            
CONECT   26    3                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0301743
HETATM    1  C1  UNL     1      -2.144  -3.032  -2.768  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.023  -1.995  -2.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.866  -1.474  -1.216  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.187  -0.845  -0.878  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.129  -1.932  -0.990  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.435  -0.338   0.455  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.227  -1.006   1.627  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.558  -0.464   2.843  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.118   0.793   2.893  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.456   1.351   4.104  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.355   1.523   1.738  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.927   2.804   1.802  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.129   3.468   0.570  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.007   0.938   0.547  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.339  -0.647  -1.066  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.649  -1.273  -1.317  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.035  -1.818  -2.633  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.444   0.079   0.273  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.737   0.843   0.303  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.862   2.071  -0.309  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.035   2.785  -0.224  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.136   2.327   0.466  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.318   3.056   0.548  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.030   1.095   1.089  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.133   0.612   1.793  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.000  -0.649   2.420  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.856   0.383   1.001  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.200  -3.696  -1.902  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.857  -3.716  -3.636  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.050  -2.531  -3.080  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.293  -1.152  -3.332  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.168  -2.475  -3.063  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.702  -2.414  -0.608  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.459  -0.152  -1.685  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.015  -1.456  -0.939  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.788  -1.990   1.588  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.385  -1.013   3.784  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.865   2.260   4.194  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.651   4.425   0.682  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.742   2.837  -0.139  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.130   3.690   0.113  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.198   1.523  -0.360  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.235   0.211  -1.855  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.867  -2.104  -0.554  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.494  -0.534  -1.023  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.631  -1.309  -3.522  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.203  -1.706  -2.721  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.950  -2.913  -2.764  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.563  -0.704   1.045  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.337   0.814   0.443  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.023   2.469  -0.862  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.127   3.755  -0.710  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.084   2.660   1.070  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.168  -0.559   3.173  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.804  -1.460   1.702  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.926  -0.829   3.030  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.748  -0.588   1.482  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   15   33
CONECT    4    5    6   34
CONECT    5   35
CONECT    6    7    7   14
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   11
CONECT   10   38
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   39   40   41
CONECT   14   42
CONECT   15   16   18   43
CONECT   16   17   44   45
CONECT   17   46   47   48
CONECT   18   19   49   50
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   54   55   56
CONECT   27   57
END

HMDB0301743
     RDKit          3D
7-Hydroxysecoisolariciresinol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.1444   -3.0319   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9951   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.4735   -1.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1868   -0.8447   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.9323   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.3381    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.0058    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.4638    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.7929    2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.3510    4.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.5234    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.8036    1.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    3.4684    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.9383    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6473   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6486   -1.2726   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.8182   -2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.0791    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.8427    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    2.0705   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.7854   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    2.3274    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    3.0556    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0946    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    0.6117    1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -0.6490    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.3834    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -3.6958   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -3.7156   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -2.5308   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.1517   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.4746   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.4141   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.1523   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.4557   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -1.9904    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0129    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.2600    4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    4.4255    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    2.8373   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    3.6899    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.5227   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.2109   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1038   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.5344   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.3093   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.7064   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -2.9126   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.7042    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.8143    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.4692   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.7551   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.6599    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.5591    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.4599    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.8294    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.5877    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 14  6  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Weight

374.4706

Monoisotopic Molecular Weight

374.20932407

IUPAC Name

4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

Traditional Name

4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1

InChI Key

BBZFADZHJBEXSO-QQROTITISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Aromatic alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sesame (FooDB: FOOD00170)

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	4.51	ALOGPS
logP	4.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.22 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	193.564	32859911
AllCCS	[M+H-H2O]+	190.631	32859911
AllCCS	[M+Na]+	197.053	32859911
AllCCS	[M+NH4]+	196.275	32859911
AllCCS	[M-H]-	195.546	32859911
AllCCS	[M+Na-2H]-	196.444	32859911
AllCCS	[M+HCOO]-	197.582	32859911
DeepCCS	[M+H]+	191.702	30932474
DeepCCS	[M-H]-	189.344	30932474
DeepCCS	[M-2H]-	222.932	30932474
DeepCCS	[M+Na]+	198.134	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Positive-QTOF	splash10-056r-0119000000-33c5ef9db54e3db29427	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Positive-QTOF	splash10-0kdr-0579000000-e96c05e5ec07b0328cd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Positive-QTOF	splash10-00m3-6695000000-40fac8f5767668a2b8c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Negative-QTOF	splash10-00di-0009000000-be8ee933a1572212ac3a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Negative-QTOF	splash10-05fr-0019000000-833ed74c87d421684320	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Negative-QTOF	splash10-05di-0349000000-c1972b505a95efc22de3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Positive-QTOF	splash10-056r-0239000000-81a8075e6fd5be9f55a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Positive-QTOF	splash10-000i-0934000000-e13b61913cf814409b83	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Positive-QTOF	splash10-000i-0931000000-c77b80d22dcf92c4ff51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Negative-QTOF	splash10-00di-0009000000-ee879ae9bfff147841e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Negative-QTOF	splash10-05fr-0459000000-fe6ad833c48620868264	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Negative-QTOF	splash10-05g0-0975000000-df71539225739337ac4f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB000332

KNApSAcK ID

Not Available

Chemspider ID

59696175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 7-Hydroxysecoisolariciresinol (HMDB0301743)

MOL for HMDB0301743 (7-Hydroxysecoisolariciresinol)

3D MOL for HMDB0301743 (7-Hydroxysecoisolariciresinol)

3D SDF for HMDB0301743 (7-Hydroxysecoisolariciresinol)

3D-SDF for HMDB0301743 (7-Hydroxysecoisolariciresinol)

PDB for HMDB0301743 (7-Hydroxysecoisolariciresinol)

3D PDB for HMDB0301743 (7-Hydroxysecoisolariciresinol)

SMILES for HMDB0301743 (7-Hydroxysecoisolariciresinol)

INCHI for HMDB0301743 (7-Hydroxysecoisolariciresinol)

Structure for HMDB0301743 (7-Hydroxysecoisolariciresinol)

3D Structure for HMDB0301743 (7-Hydroxysecoisolariciresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra