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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:28:43 UTC

Update Date

2021-09-26 23:15:53 UTC

HMDB ID

HMDB0258751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taxiresinol

Description

4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Based on a literature review very few articles have been published on 4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Taxiresinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Taxiresinol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258751
     RDKit          3D
Taxiresinol
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.4319    0.9030   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -0.4897   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -1.1664   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.5164    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.2050    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.5125    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.2226    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.6796   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.2858   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.4958    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.0939   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.0601   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -0.3958   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.4291   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    0.0721   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    1.6011   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    2.4346    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.9197    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.6885    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4689    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.5961    3.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -2.5865    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.2496    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5581   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.2552   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.2938   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.2305   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.2851   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.5852    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.4135    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -1.1571    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.1142    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.5077   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.1380   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.5656    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.7480   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.3144   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -0.7622   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    2.1894   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.8519    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.0523    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    2.1674    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.0497    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.0083    3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -3.0981    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -4.3497    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -4.2450   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END


  Mrv1533004231521052D          

 25 27  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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   -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
    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258751

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(O)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3

> <INCHI_KEY>
SNZZAHRDXCGWEM-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38405980432064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.1594162590000003

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.299109501084361

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.176662654366591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326871691514

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
92.71130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258751
     RDKit          3D
Taxiresinol
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.4319    0.9030   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -0.4897   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -1.1664   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.5164    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.2050    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.5125    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.2226    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.6796   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.2858   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.4958    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.0939   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.0601   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -0.3958   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.4291   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    0.0721   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    1.6011   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    2.4346    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.9197    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.6885    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4689    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.5961    3.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -2.5865    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.2496    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5581   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.2552   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.2938   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.2305   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.2851   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.5852    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9757   -1.1571    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.1142    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.5077   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.1380   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.5656    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.7480   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.3144   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -0.7622   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    2.1894   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.8519    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.0523    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    2.1674    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.0497    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.0083    3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -3.0981    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -4.3497    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -4.2450   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.697  -1.233   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0258751
HETATM    1  C1  UNL     1       5.432   0.903  -1.248  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.306  -0.490  -1.221  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.295  -1.166  -0.567  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.297  -0.516   0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.293  -1.205   0.778  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.214  -0.512   1.530  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.021  -0.223   0.660  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.531   0.680  -0.476  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.627   1.286  -0.977  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.462   1.496   0.115  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.838   1.094  -0.267  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.081  -0.060  -0.947  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.375  -0.396  -1.281  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.419   0.429  -0.930  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.714   0.072  -1.277  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.189   1.601  -0.241  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.249   2.435   0.113  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.892   1.920   0.084  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.980   0.689   1.265  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.528   1.469   2.444  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.141   0.596   3.459  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.288  -2.586   0.725  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.278  -3.250   0.032  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.280  -2.558  -0.615  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.266  -3.255  -1.307  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.217   1.294  -0.232  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.446   1.230  -1.511  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.680   1.285  -1.988  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.308   0.585   0.170  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.662   0.414   1.944  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.976  -1.157   2.397  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.468  -1.114   0.275  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.118   1.508  -0.029  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.108   0.138  -1.221  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.455   2.566   0.438  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.277  -0.748  -1.248  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.579  -1.314  -1.824  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.931  -0.762  -1.773  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.199   2.189  -0.132  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.700   2.852   0.633  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.839   0.052   1.621  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.293   2.167   2.268  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.388   2.050   2.828  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.939   0.008   3.630  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.489  -3.098   1.242  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.237  -4.350   0.014  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.235  -4.245  -1.326  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   30   31
CONECT    7    8   19   32
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   19   35
CONECT   11   12   12   18
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   18   18
CONECT   17   39
CONECT   18   40
CONECT   19   20   41
CONECT   20   21   42   43
CONECT   21   44
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   47
END

HMDB0258751
     RDKit          3D
Taxiresinol
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.4319    0.9030   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -0.4897   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -1.1664   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.5164    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.2050    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.5125    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.2226    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.6796   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.2858   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.4958    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.0939   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.0601   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -0.3958   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.4291   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    0.0721   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    1.6011   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    2.4346    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.9197    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.6885    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4689    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.5961    3.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -2.5865    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -3.2496    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5581   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.2552   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.2938   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.2305   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.2851   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.5852    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.4135    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -1.1571    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.1142    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.5077   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.1380   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.5656    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.7480   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.3144   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -0.7622   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    2.1894   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.8519    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.0523    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    2.1674    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.0497    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.0083    3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -3.0981    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -4.3497    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -4.2450   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19  7  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.379

Monoisotopic Molecular Weight

346.141638428

IUPAC Name

4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol

Traditional Name

4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(O)=C2)=CC=C1O

InChI Identifier

InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3

InChI Key

SNZZAHRDXCGWEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.8	ALOGPS
logP	2.16	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.71 m³·mol⁻¹	ChemAxon
Polarizability	36.38 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.77	30932474
DeepCCS	[M-H]-	173.296	30932474
DeepCCS	[M-2H]-	208.294	30932474
DeepCCS	[M+Na]+	184.584	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.7	32859911

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.	4.79 minutes	32390414
Predicted by Siyang on May 30, 2022	10.697 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1677.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	143.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	494.4 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	385.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	781.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	378.3 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	1107.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	265.8 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	113.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taxiresinol	COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(O)=C2)=CC=C1O	4567.5	Standard polar	33892256
Taxiresinol	COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(O)=C2)=CC=C1O	3289.8	Standard non polar	33892256
Taxiresinol	COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(O)=C2)=CC=C1O	3377.5	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 - Taxiresinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0902000000-5d0a862a7f53faa7ef5a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taxiresinol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

22370309

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Taxiresinol (HMDB0258751)

MOL for HMDB0258751 (Taxiresinol)

3D MOL for HMDB0258751 (Taxiresinol)

3D SDF for HMDB0258751 (Taxiresinol)

3D-SDF for HMDB0258751 (Taxiresinol)

PDB for HMDB0258751 (Taxiresinol)

3D PDB for HMDB0258751 (Taxiresinol)

SMILES for HMDB0258751 (Taxiresinol)

INCHI for HMDB0258751 (Taxiresinol)

Structure for HMDB0258751 (Taxiresinol)

3D Structure for HMDB0258751 (Taxiresinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra