NP-MRD: Showing NP-Card for 16-Ketoestradiol (NP0086577)

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Record Information

Version

2.0

Created at

2022-05-11 16:24:59 UTC

Updated at

2022-05-11 16:24:59 UTC

NP-MRD ID

NP0086577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Ketoestradiol

Description

16-Ketoestradiol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 16-ketoestradiol is considered to be a steroid lipid molecule. 16-Ketoestradiol was first documented in 1975 (PMID: 1222727). 16-Ketoestradiol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 16223252) (PMID: 15456304).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -2.5370   -1.0604    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.9267   -0.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0901   -1.9811   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -1.6632   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.2303   -0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0732   -0.0299    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.1020    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -0.8722    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.3488    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    0.5394    1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.3915    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    1.2098    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    2.3882    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    2.1018   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.6714    0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5490    0.4670   -0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7111    1.2891   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    0.4468   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    0.7541   -0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -0.8932   -1.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1767   -1.9223   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -2.1575    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.6350    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.5724    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.2789   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -2.8988   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -2.1506    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -2.1514   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.1676   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -2.0911   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -1.6988    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    0.8332    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    2.3425    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    3.1675   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    2.7903    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    2.7930    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.3075   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.4973    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.5110   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.2948   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    1.3145    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -0.8336   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -2.4776   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  2 16  1  0
 15  5  1  0
 15 16  1  0
  7  6  1  0
 16 39  1  6
 17 40  1  0
 17 41  1  0
 20 42  1  6
 21 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 11 33  1  0
 10 32  1  0
  8 31  1  0
  7 30  1  0
M  END

16-Ketoestradiol .mol
  Mrv0541 02231218302D          

 24 27  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
  6 20  2  0  0  0  0
 12 21  2  0  0  0  0
 19 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086577

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

> <INCHI_KEY>
KJDGFQJCHFJTRH-YONAWACDSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34508874645225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.081936209333335

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.96760946410641

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326006113062887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688197443957682

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.36879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-ketoestradiol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16-Ketoestradiol .mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.622  -2.510   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.956  -3.280   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.622  -0.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289  -0.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.289  -3.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.955  -2.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.621  -3.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -2.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.713  -0.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.046  -0.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.511  -0.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416   0.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.511   1.816   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.987   3.280   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.046   1.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.046   2.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.713   2.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.621   1.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.621  -0.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.955  -0.970   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.956   0.570   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.621  -1.740   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.713   0.570   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.046  -1.740   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   20                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19   23                                             
CONECT   10    9   11   15   24                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   20   22                                             
CONECT   20   19    4    6                                                  
CONECT   21   12                                                            
CONECT   22   19                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
16-oxo-17beta-Estradiol	Kegg
16-oxo-17b-Estradiol	Generator
16-oxo-17Β-estradiol	Generator
1,3,5(10)-Estratriene-3,17b-diol-16-one	HMDB
16-Keto-17b-estradiol	HMDB
16-Oxoestradiol	HMDB
16-Oxoestradiol-17b	HMDB
3,17b-Dihydroxyestra-1,3,5(10)-trien-16-one	HMDB
16-Ketoestradiol, (17beta)-isomer, 4-(14)C-labeled	HMDB
16-Ketoestradiol, (17alpha)-isomer	HMDB
(17beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-one	HMDB

Chemical Formula

C₁₈H₂₂O₃

Average Mass

286.3655 Da

Monoisotopic Mass

286.15689 Da

IUPAC Name

(1S,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one

Traditional Name

16-ketoestradiol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

InChI Key

KJDGFQJCHFJTRH-YONAWACDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
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Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
17-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

16-oxo steroid (CHEBI:34165 )
C18 steroids (estrogens) and derivatives (LMST02010047 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.4	ALOGPS
logP	3.08	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	80.37 m³·mol⁻¹	ChemAxon
Polarizability	32.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000406

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022022

KNApSAcK ID

Not Available

Chemspider ID

59791

KEGG Compound ID

C14383

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5395

PubChem Compound

66417

PDB ID

Not Available

ChEBI ID

1150238

Good Scents ID

Not Available

References

General References

Xu X, Veenstra TD, Fox SD, Roman JM, Issaq HJ, Falk R, Saavedra JE, Keefer LK, Ziegler RG: Measuring fifteen endogenous estrogens simultaneously in human urine by high-performance liquid chromatography-mass spectrometry. Anal Chem. 2005 Oct 15;77(20):6646-54. [PubMed:16223252 ]
Xu X, Keefer LK, Waterhouse DJ, Saavedra JE, Veenstra TD, Ziegler RG: Measuring seven endogenous ketolic estrogens simultaneously in human urine by high-performance liquid chromatography-mass spectrometry. Anal Chem. 2004 Oct 1;76(19):5829-36. [PubMed:15456304 ]
Weiss PA, Esterbauer HE, Scherr F: [Excretion of estriol, estetrol, 16-epi-estriol, 16-keto-estradiol and 16-hydroxyestrone in the 24-hour urine of pregnant women in the last trimester]. Endokrinologie. 1975 Aug;65(3):254-65. [PubMed:1222727 ]

Showing NP-Card for 16-Ketoestradiol (NP0086577)

MOL for NP0086577 (16-Ketoestradiol)

3D MOL for NP0086577 (16-Ketoestradiol)

3D SDF for NP0086577 (16-Ketoestradiol)

3D-SDF for NP0086577 (16-Ketoestradiol)

PDB for NP0086577 (16-Ketoestradiol)

3D PDB for NP0086577 (16-Ketoestradiol)

SMILES for NP0086577 (16-Ketoestradiol)

INCHI for NP0086577 (16-Ketoestradiol)

Structure for NP0086577 (16-Ketoestradiol)

3D Structure for NP0086577 (16-Ketoestradiol)