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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:25:25 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033671

Secondary Accession Numbers

HMDB33671

Metabolite Identification

Common Name

2'-O-Methylglabridin

Description

2'-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. 2'-O-Methylglabridin has been detected, but not quantified in, several different foods, such as herbal tea, black tea, teas (Camellia sinensis), green tea, and red tea. This could make 2'-O-methylglabridin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-O-Methylglabridin.

Structure

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


  Mrv0541 05061307162D          

 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
   -0.1105    1.8414    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
    2.7770   -0.3020    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
    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
   -3.4105    0.4125    0.0000 O   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
    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  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  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 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0033671
     RDKit          3D
2'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.4714   -0.6698   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.5786   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -0.6853    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -0.8913    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -1.0018    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311   -1.2097    2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.8940    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.6859    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.5813    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.3609    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.2777    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0340    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    0.4575    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9148   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    1.3525   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.3082   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8522   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.4208    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.0631    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.0968    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.3476   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.4237   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -0.8468   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.7945   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.9294    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.1970   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.7637   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -0.1755   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.9746   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -0.3483    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -0.9796    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.6086    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.2510    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.2256    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.5960    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.7126   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.6406   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.3974    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -0.4614    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    1.3519    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.3949   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.2774   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.7707   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.8789   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -1.7710   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0864   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.7514    0.8242 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
  9  3  1  0
 25 10  1  0
 18 13  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061307162D          

 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
   -0.1105    1.8414    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
    2.7770   -0.3020    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
    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
   -3.4105    0.4125    0.0000 O   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
    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  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  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 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033671

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IIZFTELYWMLCKS-UHFFFAOYSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9079059921314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-3-methoxyphenol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.238195335333333

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.71417750040877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.393932216630198

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
97.83589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-3-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033671
     RDKit          3D
2'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.4714   -0.6698   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.5786   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -0.6853    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -0.8913    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -1.0018    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311   -1.2097    2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.8940    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.6859    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.5813    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.3609    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.2777    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0340    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    0.4575    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9148   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    1.3525   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.3082   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8522   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.4208    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.0631    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.0968    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.3476   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.4237   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -0.8468   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.7945   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.9294    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.1970   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.7637   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -0.1755   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.9746   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -0.3483    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -0.9796    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.6086    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.2510    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.2256    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.5960    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.7126   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.6406   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.3974    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -0.4614    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    1.3519    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.3949   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.2774   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.7707   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.8789   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -1.7710   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0864   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.7514    0.8242 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
  9  3  1  0
 25 10  1  0
 18 13  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 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      -0.206   3.437   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       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.516   2.104   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      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.746   3.437   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   18                                                       
CONECT    8    9   17                                                       
CONECT    9    8   21                                                       
CONECT   10   13   14                                                       
CONECT   11   15   19                                                       
CONECT   12   14   24                                                       
CONECT   13    4   10   20                                                  
CONECT   14   10   12   16                                                  
CONECT   15    5   11   22                                                  
CONECT   16    6   14   19                                                  
CONECT   17    8   18   20                                                  
CONECT   18    7   17   25                                                  
CONECT   19   11   16   23                                                  
CONECT   20   13   17   24                                                  
CONECT   21    1    2    9   25                                             
CONECT   22   15                                                            
CONECT   23    3   19                                                       
CONECT   24   12   20                                                       
CONECT   25   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0033671
HETATM    1  C1  UNL     1      -4.471  -0.670  -2.154  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.554  -0.579  -1.099  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.918  -0.685   0.237  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.224  -0.891   0.612  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.612  -1.002   1.944  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.931  -1.210   2.323  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.612  -0.894   2.887  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.280  -0.686   2.553  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.935  -0.581   1.217  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.543  -0.361   0.813  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.669  -0.278   2.071  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.662   0.034   1.732  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.059   0.458   0.454  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.098   0.915  -0.415  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.401   1.353  -1.696  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.737   1.308  -2.068  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.714   0.852  -1.208  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.380   0.421   0.067  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.383  -0.063   0.998  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.648  -0.097   0.631  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.079   0.348  -0.712  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.154   1.424  -0.541  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.805  -0.847  -1.330  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.048   0.794  -1.544  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.309   0.929   0.061  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.000  -0.197  -3.053  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.634  -1.764  -2.372  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.439  -0.175  -1.940  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.005  -0.975  -0.152  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.475  -0.348   2.479  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.907  -0.980   3.930  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.519  -0.609   3.348  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.210  -1.251   0.247  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.672  -1.226   2.625  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.030   0.596   2.685  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.369   1.713  -2.375  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.994   1.641  -3.052  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.085  -0.397   1.999  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.401  -0.461   1.332  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.545   1.352   0.484  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.629   2.395  -0.712  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.952   1.277  -1.291  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.839  -0.771  -2.437  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.809  -0.879  -0.864  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.253  -1.771  -1.051  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.963   1.086  -0.795  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.393   1.751   0.824  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   11   25   33
CONECT   11   12   34   35
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   25
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   24
CONECT   18   19
CONECT   19   20   20   38
CONECT   20   21   39
CONECT   21   22   23   24
CONECT   22   40   41   42
CONECT   23   43   44   45
CONECT   25   46   47
END

HMDB0033671
     RDKit          3D
2'-O-Methylglabridin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.4714   -0.6698   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.5786   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -0.6853    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -0.8913    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -1.0018    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311   -1.2097    2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.8940    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.6859    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.5813    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.3609    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.2777    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.0340    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    0.4575    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9148   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    1.3525   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.3082   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.8522   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.4208    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.0631    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.0968    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.3476   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.4237   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -0.8468   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.7945   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.9294    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.1970   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.7637   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -0.1755   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -0.9746   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -0.3483    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -0.9796    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.6086    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.2510    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.2256    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.5960    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.7126   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.6406   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.3974    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -0.4614    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    1.3519    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.3949   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.2774   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.7707   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -0.8789   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -1.7710   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0864   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.7514    0.8242 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
  9  3  1  0
 25 10  1  0
 18 13  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₄

Average Molecular Weight

338.397

Monoisotopic Molecular Weight

338.151809192

IUPAC Name

4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-3-methoxyphenol

Traditional Name

4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-3-methoxyphenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033671)
Cell membrane (HMDB: HMDB0033671)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033671)

Source

Exogenous

Exogenous (HMDB: HMDB0033671)

Food

Food (HMDB: HMDB0033671)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033671)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033671)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124 - 126 °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	0.0028 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.24	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.71	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	36.91 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]+	180.161	31661259
DarkChem	[M-H]-	181.925	31661259
DeepCCS	[M+H]+	182.427	30932474
DeepCCS	[M-H]-	179.997	30932474
DeepCCS	[M-2H]-	214.373	30932474
DeepCCS	[M+Na]+	189.588	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.3	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.5	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.	8.04 minutes	32390414
Predicted by Siyang on May 30, 2022	15.0631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2461.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	747.2 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	602.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1473.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	521.3 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	1277.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	331.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	350.4 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-O-Methylglabridin	COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3897.9	Standard polar	33892256
2'-O-Methylglabridin	COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	2836.9	Standard non polar	33892256
2'-O-Methylglabridin	COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3056.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-O-Methylglabridin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC=C1C1COC2=C(C=CC3=C2C=CC(C)(C)O3)C1	2826.9	Semi standard non polar	33892256
2'-O-Methylglabridin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C1COC2=C(C=CC3=C2C=CC(C)(C)O3)C1	3084.0	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 - 2'-O-Methylglabridin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0948000000-29c0c5e3758d05404e55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-O-Methylglabridin GC-MS (1 TMS) - 70eV, Positive	splash10-006t-2329000000-173defdedd860884d991	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-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 - 2'-O-Methylglabridin 10V, Positive-QTOF	splash10-000i-1719000000-3a303b3b1b8144aa0f59	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 20V, Positive-QTOF	splash10-000i-1945000000-83a90d30cda0e5c604b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 40V, Positive-QTOF	splash10-00lb-3930000000-bdb45d7a260e5c20c6c5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 10V, Negative-QTOF	splash10-000i-0209000000-4f391016c8e43873edc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 20V, Negative-QTOF	splash10-0079-1749000000-22ea8cc88ae5f2b3e28e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 40V, Negative-QTOF	splash10-00di-2941000000-b892ff178ef9ac053849	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 10V, Positive-QTOF	splash10-000i-0109000000-cd1eba88066f20995f1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 20V, Positive-QTOF	splash10-000i-0129000000-8a0a2d05b9c3b5d919d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 40V, Positive-QTOF	splash10-05bu-2942000000-5f28fe6a125b466542db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 10V, Negative-QTOF	splash10-000i-0029000000-4c7e8bfb5c424f9ce3d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 20V, Negative-QTOF	splash10-052r-2169000000-33a8354ef73d02e9d52b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methylglabridin 40V, Negative-QTOF	splash10-0udi-2192000000-c152649231d4c772c66f	2021-09-24	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

FDB011774

KNApSAcK ID

Not Available

Chemspider ID

35013657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74830193

PDB ID

Not Available

ChEBI ID

174545

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

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

Showing metabocard for 2'-O-Methylglabridin (HMDB0033671)

MOL for HMDB0033671 (2'-O-Methylglabridin)

3D MOL for HMDB0033671 (2'-O-Methylglabridin)

3D SDF for HMDB0033671 (2'-O-Methylglabridin)

3D-SDF for HMDB0033671 (2'-O-Methylglabridin)

PDB for HMDB0033671 (2'-O-Methylglabridin)

3D PDB for HMDB0033671 (2'-O-Methylglabridin)

SMILES for HMDB0033671 (2'-O-Methylglabridin)

INCHI for HMDB0033671 (2'-O-Methylglabridin)

Structure for HMDB0033671 (2'-O-Methylglabridin)

3D Structure for HMDB0033671 (2'-O-Methylglabridin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions