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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (22) Show 22 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 19:39:59 UTC

Update Date

2021-09-14 15:19:50 UTC

HMDB ID

HMDB0004482

Secondary Accession Numbers

HMDB0154676
HMDB04482

Metabolite Identification

Common Name

2-Methoxyestrone 3-glucuronide

Description

2-Methoxyestrone 3-glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Thus, 2-methoxyestrone 3-glucuronide is considered to be a steroid conjugate lipid molecule. 2-Methoxyestrone 3-glucuronide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methoxyestrone 3-glucuronide is a natural human metabolite of 2-methoxyestrone generated in the liver by UDP glucuronosyltransferase. 2-Methoxyestrone is a metabolite of 2-hydroxyestrone (a nonuterotrophic metabolite of estradiol). Glucuronidation is used to assist in the excretion of toxic substances, drugs, or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv1652305112018292D          

 37 41  0  0  0  0            999 V2000
 9998.557610000.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557610001.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8435 9999.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.129010000.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4143 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4142 9998.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1289 9998.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8436 9998.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.6997 9998.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5582 9998.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.699710000.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.129010001.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.414410001.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.843610001.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1289 9997.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2668 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2668 9999.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.981310000.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9813 9998.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6958 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4102 9998.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1247 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1247 9999.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.839210000.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.6238 9999.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.108710000.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623810001.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.878710002.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.839210001.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.839210001.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.124710001.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.410210001.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.410210000.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6958 9999.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4102 9999.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.124710000.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.8392 9999.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  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
  3  8  1  0  0  0  0
  6  9  1  1  0  0  0
  8 10  1  1  0  0  0
  5 11  1  6  0  0  0
  4 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  6  0  0  0
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 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  1  0  0  0
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 18 34  1  0  0  0  0
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 33 35  1  6  0  0  0
 23 36  1  1  0  0  0
 24 37  1  6  0  0  0
 17  1  1  0  0  0  0
 16 10  1  0  0  0  0
M  END

HMDB0004482
     RDKit          3D
2-Methoxyestrone 3-glucuronide
 66 70  0  0  0  0  0  0  0  0999 V2000
    0.6974    4.1304   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    3.0022   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.8427   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    1.8375    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7241    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.3737    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.3511    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.7545    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.8697    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.0855    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    0.4274    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -0.1448    1.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0950    0.7571    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    1.8987    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.3294    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -1.5135    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5223   -2.4658    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -1.5281   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068   -1.6041   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.3851   -0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406   -0.7571   -1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.5902    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8676    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.7135    0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3897    1.7771    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.5620    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    0.3004   -0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6638    0.3125   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.1062   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311    0.6177   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -1.6070   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -2.0318   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.8338    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    4.8482   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    4.6520    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    3.8884   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.7127   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.2084    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.0431    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.3153    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.9165    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -1.7797    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -3.3343    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.4706   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -1.9970   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    0.5316   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.0727   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -1.5411    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.4482    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.7000    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.2929    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -0.6880   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.5038    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.6221    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    2.1479   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    1.5017    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    2.4652   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.7181   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    0.9526   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.7122   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -1.8365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -2.0770   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -2.8364    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -2.3819   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6544    1.3787 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  1
 12 41  1  1
 15 42  1  0
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 34 66  1  1
M  END


  Mrv1652305112018292D          

 37 41  0  0  0  0            999 V2000
 9998.557610000.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557610001.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8435 9999.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.129010000.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4143 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4142 9998.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1289 9998.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8436 9998.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.6997 9998.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5582 9998.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.699710000.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.129010001.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.843610001.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.2668 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.6958 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4102 9998.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1247 9998.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1247 9999.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.839210000.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.6238 9999.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.108710000.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.410210001.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.410210000.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6958 9999.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4102 9999.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.124710000.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.8392 9999.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
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 33 35  1  6  0  0  0
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 17  1  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004482

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(OC)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1

> <INCHI_KEY>
NZTHZDNDYACBSX-FJNWEKAQSA-N

> <FORMULA>
C25H32O9

> <MOLECULAR_WEIGHT>
476.522

> <EXACT_MASS>
476.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00281889720432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-4-methoxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.203564213000001

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216689946692597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.193937790152812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976939923

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
117.55739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-4-methoxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004482
     RDKit          3D
2-Methoxyestrone 3-glucuronide
 66 70  0  0  0  0  0  0  0  0999 V2000
    0.6974    4.1304   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    3.0022   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.8427   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    1.8375    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7241    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.3737    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.3511    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.7545    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.8697    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.0855    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    0.4274    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -0.1448    1.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0950    0.7571    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    1.8987    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.3294    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -1.5135    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5223   -2.4658    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -1.5281   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068   -1.6041   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.3851   -0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406   -0.7571   -1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.5902    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8676    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.7135    0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6221    0.5993    0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3897    1.7771    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.5620    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    0.3004   -0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6638    0.3125   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.1062   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311    0.6177   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -1.6070   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -2.0318   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.8338    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    4.8482   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    4.6520    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    3.8884   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.7127   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.2084    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.0431    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.3153    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.9165    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -1.7797    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -3.3343    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.4706   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -1.9970   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    0.5316   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.0727   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -1.5411    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.4482    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.7000    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.2929    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -0.6880   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.5038    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.6221    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    2.1479   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    1.5017    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    2.4652   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.7181   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    0.9526   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.7122   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -1.8365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -2.0770   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -2.8364    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -2.3819   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6544    1.3787 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  1
 12 41  1  1
 15 42  1  0
 16 43  1  6
 17 44  1  0
 18 45  1  1
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  1
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  1
M  END

HEADER    PROTEIN                                 11-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-20         0                                  
HETATM    1  O   UNK     0    8663.9748667.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8663.9748668.611   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8662.6418666.292   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8661.3078667.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8659.9738666.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8659.9738664.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.3078663.981   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.6418664.751   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8658.6398663.981   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8663.9758663.981   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8658.6398667.062   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8661.3078668.602   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8659.9748669.372   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8662.6418669.372   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8661.3078662.441   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8665.2988664.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2988666.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.6328667.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6328663.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.9658664.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.2998663.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8670.6338664.768   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.6338666.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.9678667.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8673.4318666.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8674.3368667.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.4318669.093   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8673.9078670.558   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8671.9678668.618   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8671.9678670.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.6338669.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8669.2998668.618   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8669.2998667.078   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8667.9658666.308   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0    8669.2998665.538   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0    8670.6338667.848   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0    8671.9678665.538   0.000  0.00  0.00           H+0
CONECT    1    2   17                                                       
CONECT    2    1                                                            
CONECT    3    4    8                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    3   10                                                  
CONECT    9    6                                                            
CONECT   10    8   16                                                       
CONECT   11    5                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16   17   19   10                                                  
CONECT   17   16   18    1                                                  
CONECT   18   17   34                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33   36                                             
CONECT   24   23   25   29   37                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   24   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   23   34   35                                             
CONECT   34   33   18   20                                                  
CONECT   35   33                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0004482
HETATM    1  C1  UNL     1       0.697   4.130  -0.861  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.437   3.002  -0.500  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.835   1.843  -0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.538   1.838   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.168   0.724   0.609  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.405  -0.374   0.956  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.963  -0.351   0.820  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.622   0.754   0.338  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.970   0.870   0.169  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.947  -0.085   0.442  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.811   0.427   1.390  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.056  -0.145   1.403  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.095   0.757   0.871  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.782   1.899   0.475  1.00  0.00           O  
HETATM   15  O5  UNL     1       8.401   0.329   0.816  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.106  -1.513   0.760  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.522  -2.466   1.576  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.595  -1.528  -0.645  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.607  -1.604  -1.600  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.659  -0.385  -0.880  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.641  -0.757  -1.781  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.084  -1.590   1.482  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.395  -1.868   0.843  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.048  -0.714   0.172  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.622   0.599   0.791  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.390   1.777   0.298  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.861   1.562   0.262  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.158   0.300  -0.472  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.664   0.312  -1.899  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.569  -0.106  -0.481  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.531   0.618  -0.377  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.549  -1.607  -0.646  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.147  -2.032  -0.289  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.526  -0.834   0.321  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.329   4.848  -1.397  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.245   4.652   0.008  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.150   3.888  -1.566  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.145   2.713  -0.150  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.537  -1.208   1.093  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.553  -1.043   0.844  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.321  -0.315   2.488  1.00  0.00           H  
HETATM   42  H8  UNL     1       9.199   0.916   1.050  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.202  -1.780   0.706  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.970  -3.334   1.388  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.988  -2.471  -0.759  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.185  -1.997  -2.415  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.128   0.532  -1.244  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.309   0.073  -2.213  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.165  -1.541   2.606  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.409  -2.448   1.278  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.324  -2.700   0.084  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.073  -2.293   1.640  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.709  -0.688  -0.884  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.811   0.504   1.891  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.191   2.622   1.009  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.067   2.148  -0.694  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.320   1.502   1.261  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.318   2.465  -0.232  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.661   0.718  -2.022  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.381   0.953  -2.475  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.800  -0.712  -2.303  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.688  -1.837  -1.726  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.319  -2.077  -0.007  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.184  -2.836   0.498  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.559  -2.382  -1.155  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.785  -0.654   1.379  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   38
CONECT    5    6    6   25
CONECT    6    7   22
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10
CONECT   10   11   20   40
CONECT   11   12
CONECT   12   13   16   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   34   53
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   29   30   34
CONECT   29   59   60   61
CONECT   30   31   31   32
CONECT   32   33   62   63
CONECT   33   34   64   65
CONECT   34   66
END

HMDB0004482
     RDKit          3D
2-Methoxyestrone 3-glucuronide
 66 70  0  0  0  0  0  0  0  0999 V2000
    0.6974    4.1304   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    3.0022   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.8427   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    1.8375    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7241    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.3737    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.3511    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.7545    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.8697    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.0855    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    0.4274    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -0.1448    1.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0950    0.7571    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    1.8987    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.3294    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -1.5135    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5223   -2.4658    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -1.5281   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068   -1.6041   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.3851   -0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406   -0.7571   -1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.5902    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8676    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.7135    0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6221    0.5993    0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3897    1.7771    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.5620    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    0.3004   -0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6638    0.3125   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.1062   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311    0.6177   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -1.6070   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -2.0318   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.8338    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    4.8482   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    4.6520    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    3.8884   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.7127   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.2084    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.0431    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.3153    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.9165    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -1.7797    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -3.3343    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.4706   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -1.9970   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    0.5316   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.0727   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -1.5411    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.4482    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.7000    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.2929    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -0.6880   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.5038    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.6221    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    2.1479   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    1.5017    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    2.4652   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.7181   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    0.9526   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.7122   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -1.8365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -2.0770   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -2.8364    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -2.3819   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6544    1.3787 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 20 10  1  0
 34 24  1  0
 25  5  1  0
 34 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  1
 12 41  1  1
 15 42  1  0
 16 43  1  6
 17 44  1  0
 18 45  1  1
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  6
 25 54  1  1
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-MeOE1 3g	ChEBI
2-Methoxyestrone 3-beta-D-glucuronide	ChEBI
2-Methoxyestrone 3-beta-glucuronide	ChEBI
2-Methoxyestrone 3-glucosiduronic acid	ChEBI
2-Methoxyestrone 3-glucuronoside	ChEBI
2-Methoxyestrone 3-O-(beta-D-glucuronic acid)	ChEBI
2-Methoxyestrone 3-O-glucuronide	ChEBI
2-Methoxyestrone-3-glucuronide	ChEBI
2-Methoxyestrone 3-b-D-glucuronide	Generator
2-Methoxyestrone 3-β-D-glucuronide	Generator
2-Methoxyestrone 3-b-glucuronide	Generator
2-Methoxyestrone 3-β-glucuronide	Generator
2-Methoxyestrone 3-glucosiduronate	Generator
2-Methoxyestrone 3-O-(b-D-glucuronate)	Generator
2-Methoxyestrone 3-O-(b-D-glucuronic acid)	Generator
2-Methoxyestrone 3-O-(beta-D-glucuronate)	Generator
2-Methoxyestrone 3-O-(β-D-glucuronate)	Generator
2-Methoxyestrone 3-O-(β-D-glucuronic acid)	Generator
2-Methoxyestrone 3-glucuronide	HMDB
2-Methoxyestrone glucosiduronate	HMDB

Chemical Formula

C₂₅H₃₂O₉

Average Molecular Weight

476.522

Monoisotopic Molecular Weight

476.20463261

IUPAC Name

3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-4-methoxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-4-methoxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

25577-70-2

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(OC)=C3

InChI Identifier

InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1

InChI Key

NZTHZDNDYACBSX-FJNWEKAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Estrane-skeleton
17-oxosteroid
Oxosteroid
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Fatty acyl
Oxane
Pyran
Benzenoid
Hydroxy acid
Monosaccharide
Ketone
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:37450 )
C18 steroids (estrogens) and derivatives (C11132 )
Glucuronides (C11132 )
Glucuronides (LMST05010010 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0004482)

Biofluid or Excreta

Blood (HMDB: HMDB0004482)
Urine (HMDB: HMDB0004482)

Tissue substructure

Hepatic tissue (HMDB: HMDB0004482)

Organ

Kidney (HMDB: HMDB0004482)
Liver (HMDB: HMDB0004482)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004482)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0004482)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004482)

Source

Endogenous

Endogenous (HMDB: HMDB0004482)

Animal

Animal (HMDB: HMDB0004482)

Exogenous

Food

Food (HMDB: HMDB0004482)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0004482)

Biochemical pathway

Estrone Metabolism (HMDB: HMDB0004482)

Metabolic pathway

Estrone Metabolism (PathBank: SMP0030880)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0004482)

Cellular process

Cell signaling (HMDB: HMDB0004482)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0004482)

Molecular messenger

Signaling molecule (HMDB: HMDB0004482)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004482)

Emulsifier (HMDB: HMDB0004482)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254.5 °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	0.4 g/L	ALOGPS
logP	1.87	ALOGPS
logP	2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.56 m³·mol⁻¹	ChemAxon
Polarizability	50 Å³	ChemAxon
Number of Rings	5	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-2H]-	238.102	30932474
DeepCCS	[M+Na]+	211.911	30932474
AllCCS	[M+H]+	212.4	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.0	32859911
AllCCS	[M+Na]+	214.5	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyestrone 3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(OC)=C3	4254.0	Standard polar	33892256
2-Methoxyestrone 3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(OC)=C3	3887.6	Standard non polar	33892256
2-Methoxyestrone 3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(OC)=C3	4180.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyestrone 3-glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3974.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4002.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3994.9	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3945.7	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3845.9	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3943.6	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3765.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3975.6	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3983.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3791.2	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3947.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3984.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3804.7	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3947.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3799.7	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3956.6	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3743.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3965.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3748.3	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3978.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3755.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3762.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3964.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3728.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3752.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	3956.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,4TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3741.7	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,4TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3745.6	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,4TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3748.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,4TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3736.6	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3771.9	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	3896.7	Standard non polar	33892256
2-Methoxyestrone 3-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C)=CC[C@@H]12	4345.8	Standard polar	33892256
2-Methoxyestrone 3-glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4208.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4241.3	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4230.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4204.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4083.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4429.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4254.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4435.2	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4436.3	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4270.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4437.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4439.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4288.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4435.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4289.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4613.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4448.0	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4625.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4435.8	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4623.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4429.5	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4442.1	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4620.4	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4425.2	Semi standard non polar	33892256
2-Methoxyestrone 3-glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12	4436.8	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-Methoxyestrone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyestrone 3-glucuronide 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-Methoxyestrone 3-glucuronide 10V, Positive-QTOF	splash10-004i-0001900000-9795dabe11d21113f4e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestrone 3-glucuronide 20V, Positive-QTOF	splash10-0a6r-1104900000-1d2629ebd3fd2bd05e71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestrone 3-glucuronide 40V, Positive-QTOF	splash10-00or-1932200000-0a9028033010bb76c04e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestrone 3-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-fa1ee9a54d35a880fa0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestrone 3-glucuronide 20V, Negative-QTOF	splash10-056s-3132900000-b561847aa301ae5d07c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestrone 3-glucuronide 40V, Negative-QTOF	splash10-0a59-9073600000-f3472dd57dc80c1db21f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Estrone Metabolism		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB023375

KNApSAcK ID

Not Available

Chemspider ID

391376

KEGG Compound ID

C11132

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443077

PDB ID

Not Available

ChEBI ID

37450

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

Pfeiffer E, Graf E, Gerstner S, Metzler M: Stimulation of estradiol glucuronidation: a protective mechanism against estradiol-mediated carcinogenesis? Mol Nutr Food Res. 2006 Apr;50(4-5):385-9. [PubMed:16598814 ]
Czernik PJ, Little JM, Barone GW, Raufman JP, Radominska-Pandya A: Glucuronidation of estrogens and retinoic acid and expression of UDP-glucuronosyltransferase 2B7 in human intestinal mucosa. Drug Metab Dispos. 2000 Oct;28(10):1210-6. [PubMed:10997942 ]

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

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.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

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.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

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. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. 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-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

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 has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

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.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

2-Methoxyestrone + Uridine diphosphate glucuronic acid → 2-Methoxyestrone 3-glucuronide + Uridine 5'-diphosphate	details

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Showing metabocard for 2-Methoxyestrone 3-glucuronide (HMDB0004482)

MOL for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

3D MOL for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

3D SDF for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

3D-SDF for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

PDB for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

3D PDB for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

SMILES for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

INCHI for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

Structure for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

3D Structure for HMDB0004482 (2-Methoxyestrone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

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