Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:25:29 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033672

Secondary Accession Numbers

HMDB33672

Metabolite Identification

Common Name

4'-O-Methylglabridin

Description

4'-O-Methylglabridin belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, 4'-O-methylglabridin is considered to be a flavonoid. 4'-O-Methylglabridin has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), herbs and spices, herbal tea, and red tea. This could make 4'-O-methylglabridin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-O-Methylglabridin.

Structure

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


  Mrv0541 05061307172D          

 25 28  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0033672
     RDKit          3D
4'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.7633    2.1415    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.8068    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.3072    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.1270    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.5953   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.7165   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -1.2374   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.0288   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.5660   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.2777    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.4893    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -2.3957    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -1.9992    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.7843    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.0973    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.3590   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.7429   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.8224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.3939   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.6038    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3469    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -1.7924    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.5282   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.8779   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.0360   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.8582    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    2.3215    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    2.3714    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.1481    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.2896   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.0249   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4301   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    0.7393   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -3.3392    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.6994    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    2.0230   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.6800   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580    1.2874   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605   -0.1943   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.2807   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.0784    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.4863    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    1.0094    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.3653    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -2.8818    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -3.4553   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.6746   -0.3013 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 15 10  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061307172D          

 25 28  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033672

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3

> <INCHI_KEY>
ZZAIPFIGEGQNHP-UHFFFAOYSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65045905713452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-5-methoxyphenol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.238195335333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78042883027789

> <JCHEM_PKA_STRONGEST_BASIC>
-4.390139749673555

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
97.83589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-O-methylglabridin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033672
     RDKit          3D
4'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.7633    2.1415    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.8068    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.3072    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.1270    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.5953   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.7165   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -1.2374   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.0288   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.5660   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.2777    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.4893    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -2.3957    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -1.9992    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.7843    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.0973    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.3590   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.7429   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.8224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.3939   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.6038    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3469    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -1.7924    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.5282   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.8779   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.0360   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.8582    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    2.3215    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    2.3714    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.1481    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.2896   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.0249   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4301   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    0.7393   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -3.3392    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.6994    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    2.0230   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.6800   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580    1.2874   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605   -0.1943   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.2807   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.0784    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.4863    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    1.0094    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.3653    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -2.8818    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -3.4553   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.6746   -0.3013 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 15 10  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4    7   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    4   19                                                       
CONECT    8    9   17                                                       
CONECT    9    8   21                                                       
CONECT   10   13   14                                                       
CONECT   11   15   18                                                       
CONECT   12   14   24                                                       
CONECT   13    4   10   20                                                  
CONECT   14   10   12   16                                                  
CONECT   15    5   11   23                                                  
CONECT   16    6   14   18                                                  
CONECT   17    8   19   20                                                  
CONECT   18   11   16   22                                                  
CONECT   19    7   17   25                                                  
CONECT   20   13   17   24                                                  
CONECT   21    1    2    9   25                                             
CONECT   22   18                                                            
CONECT   23    3   15                                                       
CONECT   24   12   20                                                       
CONECT   25   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0033672
HETATM    1  C1  UNL     1       6.763   2.141   0.817  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.577   0.807   0.428  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.325   0.307   0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.218   1.127   0.086  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.004   0.595  -0.266  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.888  -0.716  -0.621  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.519  -1.237  -0.984  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.790  -0.029  -1.529  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.087   0.566  -0.603  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.050  -0.278   0.009  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.559  -1.489   0.431  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.445  -2.396   1.052  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.768  -1.999   1.196  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.261  -0.784   0.775  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.361   0.097   0.162  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.852   1.359  -0.327  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.116   1.743  -0.240  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.101   0.822   0.389  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.079   0.394  -0.722  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.909   1.604   1.395  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.546  -0.347   0.892  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.861  -1.792   0.235  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.016  -1.528  -0.626  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.821  -2.878  -0.994  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.244  -1.036  -0.286  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.208   2.858   0.179  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.446   2.322   1.870  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.854   2.371   0.726  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.333   2.148   0.367  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.141   1.290  -0.217  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.645  -2.025  -1.738  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.189  -0.430  -2.399  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.441   0.739  -1.952  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.053  -3.339   1.387  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.470  -2.699   1.679  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.119   2.023  -0.787  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.491   2.680  -0.597  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.458   1.287  -1.258  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.861  -0.194  -0.216  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.514  -0.281  -1.388  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.805   2.078   0.920  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.288   2.486   1.731  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.189   1.009   2.283  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.401  -1.365   1.129  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.991  -2.882   0.325  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.592  -3.455  -1.214  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.113  -1.675  -0.301  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   23
CONECT    7    8   22   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   19   20   21
CONECT   19   38   39   40
CONECT   20   41   42   43
CONECT   22   44   45
CONECT   23   24   25   25
CONECT   24   46
CONECT   25   47
END

HMDB0033672
     RDKit          3D
4'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.7633    2.1415    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.8068    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.3072    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.1270    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.5953   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.7165   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -1.2374   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.0288   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.5660   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.2777    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.4893    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -2.3957    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -1.9992    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.7843    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.0973    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.3590   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.7429   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.8224    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.3939   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.6038    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3469    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -1.7924    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.5282   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.8779   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.0360   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.8582    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    2.3215    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545    2.3714    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.1481    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.2896   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.0249   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.4301   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    0.7393   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -3.3392    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -2.6994    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    2.0230   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.6800   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580    1.2874   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605   -0.1943   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.2807   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.0784    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.4863    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    1.0094    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.3653    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -2.8818    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -3.4553   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.6746   -0.3013 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 22  7  1  0
 15 10  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl DL-methionate	HMDB
Ethyl L-methionate	HMDB
Methionine ethyl ester	HMDB

Chemical Formula

C₂₁H₂₂O₄

Average Molecular Weight

338.397

Monoisotopic Molecular Weight

338.151809192

IUPAC Name

2-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-5-methoxyphenol

Traditional Name

4'-O-methylglabridin

CAS Registry Number

68978-09-6

SMILES

COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

InChI Identifier

InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3

InChI Key

ZZAIPFIGEGQNHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
4p-methoxyisoflavonoid
Isoflavanol
Hydroxyisoflavonoid
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Benzopyran
Methoxyphenol
Chromane
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavans (LMPK12080016 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033672)
Cell membrane (HMDB: HMDB0033672)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033672)

Source

Exogenous

Exogenous (HMDB: HMDB0033672)

Food

Food (HMDB: HMDB0033672)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033672)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033672)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	120 - 121 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	4.35	ALOGPS
logP	4.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.84 m³·mol⁻¹	ChemAxon
Polarizability	36.65 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	179.211	31661259
DarkChem	[M-H]-	183.295	31661259
DeepCCS	[M+H]+	182.763	30932474
DeepCCS	[M-H]-	180.365	30932474
DeepCCS	[M-2H]-	214.697	30932474
DeepCCS	[M+Na]+	189.925	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.4	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.	8.28 minutes	32390414
Predicted by Siyang on May 30, 2022	15.501 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2580.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	779.7 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	675.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1511.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	543.2 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	1286.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	360.6 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylglabridin	COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3898.8	Standard polar	33892256
4'-O-Methylglabridin	COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	2826.1	Standard non polar	33892256
4'-O-Methylglabridin	COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3063.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylglabridin,1TMS,isomer #1	COC1=CC=C(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)C(O[Si](C)(C)C)=C1	2798.1	Semi standard non polar	33892256
4'-O-Methylglabridin,1TBDMS,isomer #1	COC1=CC=C(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)C(O[Si](C)(C)C(C)(C)C)=C1	3055.5	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 - 4'-O-Methylglabridin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0749000000-010954bcfb9ff1dc2c90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylglabridin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-2429000000-487c8b1a060d38b7bf44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylglabridin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Positive-QTOF	splash10-000i-1719000000-f2690438671ae7f22042	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Positive-QTOF	splash10-000i-1945000000-7e3562c330377af16502	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Positive-QTOF	splash10-00lb-3930000000-07ccddd5c4b99e2bf41c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Negative-QTOF	splash10-000i-0209000000-94f245c1a5cf513f0b34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Negative-QTOF	splash10-0079-1649000000-a15369dae0d28852929d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Negative-QTOF	splash10-00di-1941000000-4848664c34112f3ea4e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Negative-QTOF	splash10-00kr-0097000000-71b2a5aca76d3c6f8d6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Negative-QTOF	splash10-052r-2039000000-dcb0f65fced45431595c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Negative-QTOF	splash10-0f9i-1293000000-07a7c09b68340f1a2683	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Positive-QTOF	splash10-014r-0194000000-5e0b3996e456b32ff4f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Positive-QTOF	splash10-000i-0379000000-e721f22be51b773f1748	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Positive-QTOF	splash10-0kbu-2952000000-eb68f24573670930b266	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011775

KNApSAcK ID

C00009726

Chemspider ID

4477912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319664

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

4'-O-Methylglabridin → 6-(2-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}-5-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 4'-O-Methylglabridin (HMDB0033672)

MOL for HMDB0033672 (4'-O-Methylglabridin)

3D MOL for HMDB0033672 (4'-O-Methylglabridin)

3D SDF for HMDB0033672 (4'-O-Methylglabridin)

3D-SDF for HMDB0033672 (4'-O-Methylglabridin)

PDB for HMDB0033672 (4'-O-Methylglabridin)

3D PDB for HMDB0033672 (4'-O-Methylglabridin)

SMILES for HMDB0033672 (4'-O-Methylglabridin)

INCHI for HMDB0033672 (4'-O-Methylglabridin)

Structure for HMDB0033672 (4'-O-Methylglabridin)

3D Structure for HMDB0033672 (4'-O-Methylglabridin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions