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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-16 19:58:50 UTC

Update Date

2021-09-14 15:46:25 UTC

HMDB ID

HMDB0061687

Secondary Accession Numbers

HMDB61687

Metabolite Identification

Common Name

Estradiol acetate glucuronide

Description

Estradiol acetate 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. Estradiol acetate glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652304062013172D          

 35 39  0  0  0  0            999 V2000
    0.0295    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0805    3.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8283   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2573   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3995    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 23  1  0  0  0  0
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 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END

HMDB0061687
     RDKit          3D
Estradiol acetate glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304062013172D          

 35 39  0  0  0  0            999 V2000
    0.0295    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0061687

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)

> <INCHI_KEY>
UJWWCALEXRYEBV-UHFFFAOYSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.5428

> <EXACT_MASS>
490.220282686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55221728999761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.238833183333334

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003251781516494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622517834

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
121.06799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061687
     RDKit          3D
Estradiol acetate glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
   -8.8505    1.7701    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    0.8987    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    0.5843    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    0.3986   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274   -0.4321    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -1.7437   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -2.0020   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -1.2092    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.8600   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.9947   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.3912   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6005   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.4713   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.2435    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    0.4451    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.0202   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   -0.8626    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -0.8977    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -0.0399    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    0.0220    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    0.6867    2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -0.6130   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -0.7695   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.8209   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    1.6373   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    1.1808   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    1.8794   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.8327    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.6884    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -0.0331    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.1408    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.1436    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.8886    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.0991    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.8557   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143    1.7982   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8114    1.3939    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384    2.7950    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.6048    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.6755   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -2.5554    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.7519   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -3.0932   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -1.6676    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -0.1046   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.6701   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -2.5275    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.6871   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -2.1491   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.9361   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.6262   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -1.9491    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.8017    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -1.2829   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -1.6501   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494    0.9078   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    2.5299   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    1.8448    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    2.1589   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.4096    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.1530    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -0.8005    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    1.7940    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.6566    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    1.8955    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    0.3484    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.2670   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    1.7995   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    1.1839   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  5  1  0
 34  8  1  0
 31  9  1  0
 30 12  1  0
 26 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.055   1.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.279   0.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.279  -1.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.055  -1.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.389  -1.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.389   0.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.722  -1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.056  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.056   0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.722   1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.722   2.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.056   3.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390   2.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.828   3.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390   1.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.958   0.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.797   2.105   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.226   4.789   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.714   5.188   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.484   6.522   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.484   3.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.390   4.290   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.612  -1.870   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.946  -1.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.946   0.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.279   1.210   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.613   0.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.613  -1.100   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.279  -1.870   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.279   2.750   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.947   1.210   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.947  -1.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.281  -1.100   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.947  -3.410   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.612   1.210   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   15   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   22                                             
CONECT   14   13   17   18                                                  
CONECT   15    9   16   13                                                  
CONECT   16   15   17                                                       
CONECT   17   14   16                                                       
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   32                                                  
CONECT   29   24   28                                                       
CONECT   30   26                                                            
CONECT   31   27                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   25                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0061687
HETATM    1  C1  UNL     1      -8.850   1.770   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.765   0.899   0.655  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.751   0.584   1.873  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.748   0.399  -0.147  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.727  -0.432   0.368  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.773  -1.744  -0.419  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.346  -2.002  -0.879  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.554  -1.209   0.070  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.173  -0.860  -0.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.274  -1.995  -0.666  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.007  -1.391  -1.236  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.634  -0.601  -0.164  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.011  -0.471  -0.220  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.675   0.244   0.733  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.024   0.445   0.791  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.006  -0.020  -0.086  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.849  -0.863   0.632  1.00  0.00           O  
HETATM   18  C14 UNL     1       7.134  -0.898   0.171  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.055  -0.040   0.993  1.00  0.00           C  
HETATM   20  O5  UNL     1       9.261   0.022   0.684  1.00  0.00           O  
HETATM   21  O6  UNL     1       7.619   0.687   2.081  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.290  -0.613  -1.291  1.00  0.00           C  
HETATM   23  O7  UNL     1       8.620  -0.770  -1.643  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.879   0.821  -1.533  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.975   1.637  -1.185  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.738   1.181  -0.638  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.799   1.879  -1.430  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.921   0.833   1.754  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.542   0.688   1.788  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.138  -0.033   0.828  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.593  -0.141   0.932  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.324   1.144   1.086  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.790   0.889   1.279  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.355   0.099   0.148  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.289   0.856  -1.155  1.00  0.00           C  
HETATM   36  H1  UNL     1      -8.914   1.798  -0.936  1.00  0.00           H  
HETATM   37  H2  UNL     1      -9.811   1.394   0.566  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.638   2.795   0.525  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.871  -0.605   1.454  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.473  -1.675  -1.274  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.042  -2.555   0.270  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.237  -1.752  -1.935  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.086  -3.093  -0.758  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.596  -1.668   1.071  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.107  -0.105  -1.119  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.773  -2.670  -1.388  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.966  -2.527   0.268  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.351  -0.687  -2.049  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.663  -2.149  -1.676  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.595  -0.936  -1.023  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.602  -0.626  -0.923  1.00  0.00           H  
HETATM   52  H17 UNL     1       7.515  -1.949   0.334  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.646   0.802   2.319  1.00  0.00           H  
HETATM   54  H19 UNL     1       6.638  -1.283  -1.853  1.00  0.00           H  
HETATM   55  H20 UNL     1       8.941  -1.650  -1.280  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.649   0.908  -2.616  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.818   2.530  -1.605  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.990   1.845   0.190  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.021   2.159  -0.919  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.407   1.410   2.532  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.048   1.153   2.592  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.879  -0.800   1.801  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.109   1.794   0.224  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.952   1.657   2.006  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.298   1.896   1.344  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.952   0.348   2.216  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.911   0.267  -1.995  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.719   1.800  -1.028  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.327   1.184  -1.452  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   34   44
CONECT    9   10   31   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   30
CONECT   13   14   50
CONECT   14   15   28   28
CONECT   15   16
CONECT   16   17   26   51
CONECT   17   18
CONECT   18   19   22   52
CONECT   19   20   20   21
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   30   30   61
CONECT   30   31
CONECT   31   32   62
CONECT   32   33   63   64
CONECT   33   34   65   66
CONECT   34   35
CONECT   35   67   68   69
END

HMDB0061687
     RDKit          3D
Estradiol acetate glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
   -8.8505    1.7701    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    0.8987    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    0.5843    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    0.3986   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274   -0.4321    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -1.7437   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -2.0020   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -1.2092    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.8600   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.9947   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.3912   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.6005   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.4713   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.2435    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    0.4451    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.0202   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   -0.8626    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -0.8977    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -0.0399    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    0.0220    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    0.6867    2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -0.6130   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -0.7695   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.8209   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    1.6373   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    1.1808   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    1.8794   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.8327    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.6884    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -0.0331    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.1408    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.1436    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.8886    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.0991    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.8557   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143    1.7982   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8114    1.3939    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384    2.7950    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.6048    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.6755   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -2.5554    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.7519   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -3.0932   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -1.6676    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -0.1046   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.6701   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -2.5275    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.6871   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -2.1491   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.9361   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.6262   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -1.9491    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.8017    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -1.2829   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -1.6501   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494    0.9078   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    2.5299   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    1.8448    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    2.1589   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.4096    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.1530    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -0.8005    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    1.7940    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.6566    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    1.8955    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    0.3484    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.2670   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    1.7995   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    1.1839   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  5  1  0
 34  8  1  0
 31  9  1  0
 30 12  1  0
 26 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estradiol acetic acid glucuronide	Generator

Chemical Formula

C₂₆H₃₄O₉

Average Molecular Weight

490.5428

Monoisotopic Molecular Weight

490.220282686

IUPAC Name

6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C

InChI Identifier

InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)

InChI Key

UJWWCALEXRYEBV-UHFFFAOYSA-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
Steroid ester
Estrane-skeleton
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetralin
Beta-hydroxy acid
Fatty acyl
Benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.07 m³·mol⁻¹	ChemAxon
Polarizability	51.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	214.515	31661259
DarkChem	[M-H]-	208.137	31661259
DeepCCS	[M-2H]-	244.332	30932474
DeepCCS	[M+Na]+	220.144	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol acetate glucuronide	CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C	3772.6	Standard polar	33892256
Estradiol acetate glucuronide	CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C	3980.7	Standard non polar	33892256
Estradiol acetate glucuronide	CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C	4196.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estradiol acetate glucuronide,1TMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3CCC12C	4065.6	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3CCC12C	4091.5	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3CCC12C	4089.3	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)=CC=C4C3CCC12C	4000.5	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3CCC12C	3945.6	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3CCC12C	4022.6	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3CCC12C	4017.4	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3CCC12C	3944.3	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #5	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3CCC12C	4040.5	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TMS,isomer #6	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3CCC12C	3972.4	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3CCC12C	3945.8	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3CCC12C	3954.7	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3CCC12C	4022.3	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3CCC12C	3947.0	Semi standard non polar	33892256
Estradiol acetate glucuronide,4TMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3CCC12C	3968.3	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)=CC=C4C3CCC12C	4315.4	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TBDMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3CCC12C	4337.6	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TBDMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4338.0	Semi standard non polar	33892256
Estradiol acetate glucuronide,1TBDMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)=CC=C4C3CCC12C	4271.2	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)=CC=C4C3CCC12C	4435.3	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3CCC12C	4524.9	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4527.8	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3CCC12C	4430.5	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #5	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4540.4	Semi standard non polar	33892256
Estradiol acetate glucuronide,2TBDMS,isomer #6	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4458.8	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3CCC12C	4622.5	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TBDMS,isomer #2	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4644.9	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TBDMS,isomer #3	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4719.1	Semi standard non polar	33892256
Estradiol acetate glucuronide,3TBDMS,isomer #4	CC(=O)OC1CCC2C3CCC4=CC(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC12C	4628.7	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 - Estradiol acetate glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mbl-8206900000-31ebd826b824b28530e9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol acetate glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-01bc-9312076000-747a4ede0b23beb050f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol acetate 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 - Estradiol acetate glucuronide 10V, Positive-QTOF	splash10-01bd-0034900000-0119a8bc640c84cb4ca0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 20V, Positive-QTOF	splash10-01b9-0294100000-b7c1407f57c13d43e337	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 40V, Positive-QTOF	splash10-00tf-0291000000-f7c8fbd9e882c04da52a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 10V, Negative-QTOF	splash10-01pa-2104900000-dfb4dffa3414a5fc8a22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 20V, Negative-QTOF	splash10-03di-5249800000-e530a02aa5989a242535	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 40V, Negative-QTOF	splash10-03di-9286100000-b2d8431b2e8dc7627d42	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 10V, Negative-QTOF	splash10-000i-3000900000-c289d3f69f7f66bc17e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 20V, Negative-QTOF	splash10-0a4i-9001100000-7b1be87a1a1bcdd9aaa6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 40V, Negative-QTOF	splash10-0a4i-9102200000-aa9683ef573df15a6372	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 10V, Positive-QTOF	splash10-0006-0022900000-ca2d5fa51e51d35826a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 20V, Positive-QTOF	splash10-000y-0132900000-05b52e21c612fe7c663f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol acetate glucuronide 40V, Positive-QTOF	splash10-07p1-2964300000-2d91949000b3bd24fa63	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Estradiol acetate glucuronide (HMDB0061687)

MOL for HMDB0061687 (Estradiol acetate glucuronide)

3D MOL for HMDB0061687 (Estradiol acetate glucuronide)

3D SDF for HMDB0061687 (Estradiol acetate glucuronide)

3D-SDF for HMDB0061687 (Estradiol acetate glucuronide)

PDB for HMDB0061687 (Estradiol acetate glucuronide)

3D PDB for HMDB0061687 (Estradiol acetate glucuronide)

SMILES for HMDB0061687 (Estradiol acetate glucuronide)

INCHI for HMDB0061687 (Estradiol acetate glucuronide)

Structure for HMDB0061687 (Estradiol acetate glucuronide)

3D Structure for HMDB0061687 (Estradiol acetate glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra