NP-MRD: Showing NP-Card for Estrone 3-sulfate (NP0083978)

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Record Information

Version

2.0

Created at

2022-04-29 04:51:25 UTC

Updated at

2022-04-29 04:51:25 UTC

NP-MRD ID

NP0083978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Estrone 3-sulfate

Description

Estrone sulfate, also known as conestoral or premarin, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Estrone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. A steroid sulfate that is the 3-sulfate of estrone. Estrone sulfate exists in all living organisms, ranging from bacteria to humans. Estrone sulfate and adenosine 3',5'-diphosphate can be biosynthesized from estrone and phosphoadenosine phosphosulfate through its interaction with the enzyme estrogen sulfotransferase. Estrone 3-sulfate is found in Mus musculus and Paraburkholderia phymatum. Estrone 3-sulfate was first documented in 1985 (PMID: 4090916). In humans, estrone sulfate is involved in androgen and estrogen metabolism (PMID: 20541211) (PMID: 3467142) (PMID: 9362373) (PMID: 1796709).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.0062   -0.5307    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.6915    0.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2368   -1.9258   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -1.8465   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.5041   -0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2283   -0.4505   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.5694   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -1.4954   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.3115   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.2130   -0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.4680    1.0193 S   0  0  2  0  0  6  0  0  0  0  0  0
    7.5652   -1.0467    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -1.4094    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    1.0213    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    0.8069   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.7395   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    2.0187   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    1.9406   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.5832   -0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3159    0.5066   -0.4989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2316    1.5839   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.9155   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -0.5502   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -1.4527   -0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.4042    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -0.6249    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    0.3600    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.3687   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -2.6822    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.5051   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.3275    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.2464   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.5396   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -2.3592   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959    1.7182    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    1.7287   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    2.4074    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    2.7600   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    2.6360    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    2.2713   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.3431    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.3270   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.0227    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    2.4265   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    1.2094   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.1971    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 14  1  0
 11 12  2  0
 11 13  2  0
  9 15  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20  2  1  0
 23  2  1  0
  6  5  1  0
 15 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
 19 41  1  1
 18 39  1  0
 18 40  1  0
 17 37  1  0
 17 38  1  0
  7 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

  Mrv0541 02231217462D          

 24 27  0  0  1  0            999 V2000
    1.1566    0.9645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    4.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    2.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3181    3.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6038    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8893    2.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6038    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  1  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <FORMULA>
C18H22O5S

> <MOLECULAR_WEIGHT>
350.429

> <EXACT_MASS>
350.118794504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64215671380046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95753456331333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945287

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099836

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
89.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       2.159   1.800   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      13.729   7.658   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.490   1.025   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.828   2.575   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.934   3.131   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.384   0.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.794   4.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.794   5.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.460   3.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.127   4.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.460   6.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.251   3.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.127   5.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.485   1.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.251   6.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.150   4.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.794   7.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.726   3.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.102   0.999   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.713   1.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.299   4.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.273   0.955   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.839   3.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.826   1.790   0.000  0.00  0.00           C+0
CONECT    1    3    4    5    6                                             
CONECT    2   15                                                            
CONECT    3    1   24                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    8    9   12                                                  
CONECT    8    7   11   15   17                                             
CONECT    9    7   10   14                                                  
CONECT   10    9   13   18                                                  
CONECT   11    8   13                                                       
CONECT   12    7   16                                                       
CONECT   13   10   11                                                       
CONECT   14    9   19                                                       
CONECT   15    2    8   16                                                  
CONECT   16   12   15                                                       
CONECT   17    8                                                            
CONECT   18   10   20   21                                                  
CONECT   19   14   20                                                       
CONECT   20   18   19   22                                                  
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24    3   22   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate	ChEBI
Estrone hydrogen sulfate	ChEBI
Estrone sulphate	ChEBI
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfate	Generator
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfuric acid	Generator
3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphuric acid	Generator
Estrone hydrogen sulfuric acid	Generator
Estrone hydrogen sulphate	Generator
Estrone hydrogen sulphuric acid	Generator
Estrone sulfuric acid	Generator
Estrone sulphuric acid	Generator
Conestoral	HMDB
Estrogenic substances	HMDB
Estrone	HMDB
Estrone hydrogen sulfate	HMDB
Estrone hydrogen sulphate	HMDB
Estrone 3-sulfate	HMDB
Estrone 3-sulphate	HMDB
Estrone sulfate sodium	HMDB
Estrone sulphate sodium	HMDB
Estrone-3-sulfate	HMDB
Estrone-3-sulphate	HMDB
Premarin	HMDB
Sodium estrone 3-monosulfate	HMDB
Sodium estrone 3-monosulphate	HMDB
Sodium estrone 3-sulfate	HMDB
Sodium estrone 3-sulphate	HMDB
Estrone sulfate, sodium salt	HMDB
Potassium estrone sulfate	HMDB
Sodium estrone sulfate	HMDB
Estrone sulfate, ammonium salt	HMDB
Oestrone sulphate	HMDB
Evex	HMDB
Estrone sulfate, 16-(14)C-labeled	HMDB
Estrone sulfate, 14C-labeled	HMDB
Estrone sulfate, potassium salt	HMDB

Chemical Formula

C₁₈H₂₂O₅S

Average Mass

350.4290 Da

Monoisotopic Mass

350.11879 Da

IUPAC Name

[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid

Traditional Name

Ogen

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O

InChI Identifier

InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

InChI Key

JKKFKPJIXZFSSB-CBZIJGRNSA-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
Mus musculus	LOTUS Database	35616633
Paraburkholderia phymatum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Estrane-skeleton
17-oxosteroid
Oxosteroid
Phenanthrene
Arylsulfate
Tetralin
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:17474 )
17-oxo steroid (CHEBI:17474 )
sulfates (C02538 )
C18 steroids (estrogens) and derivatives (C02538 )
Estrogens (C02538 )
C18 steroids (estrogens) and derivatives (LMST02010043 )

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	0.29	ALOGPS
logP	3.83	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.07 m³·mol⁻¹	ChemAxon
Polarizability	36.64 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

HMDB0001425

DrugBank ID

DB04574

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021804

KNApSAcK ID

Not Available

Chemspider ID

2272513

KEGG Compound ID

C02538

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17474

Good Scents ID

Not Available

References

General References

Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. [PubMed:20541211 ]
Choi HY, Hobkirk R: Chromatofocusing of mammalian estrone sulfate sulfohydrolase activity. J Steroid Biochem. 1986 Dec;25(6):985-9. doi: 10.1016/0022-4731(86)90333-x. [PubMed:3467142 ]
Sherstha R, McKinley C, Russ P, Scherzinger A, Bronner T, Showalter R, Everson GT: Postmenopausal estrogen therapy selectively stimulates hepatic enlargement in women with autosomal dominant polycystic kidney disease. Hepatology. 1997 Nov;26(5):1282-6. doi: 10.1002/hep.510260528. [PubMed:9362373 ]
Gniot-Szulzycka J, Jakubowska A: Oestrone sulphate sulphohydrolase activity in nuclear envelopes from human placenta cell nuclei. Acta Biochim Pol. 1991;38(1):7-16. [PubMed:1796709 ]
Fredricsson B, Carlstrom K, Kjessler B, Lindstedt J, Ploen L, Ritzen M, de la Torre B: Incomplete androgen insensitivity: asymmetry in morphology and steroid profile and metabolism of the gonads. An analysis of a case. Acta Endocrinol (Copenh). 1985 Dec;110(4):564-71. doi: 10.1530/acta.0.1100564. [PubMed:4090916 ]

Showing NP-Card for Estrone 3-sulfate (NP0083978)

MOL for NP0083978 (Estrone 3-sulfate)

3D MOL for NP0083978 (Estrone 3-sulfate)

3D SDF for NP0083978 (Estrone 3-sulfate)

3D-SDF for NP0083978 (Estrone 3-sulfate)

PDB for NP0083978 (Estrone 3-sulfate)

3D PDB for NP0083978 (Estrone 3-sulfate)

SMILES for NP0083978 (Estrone 3-sulfate)

INCHI for NP0083978 (Estrone 3-sulfate)

Structure for NP0083978 (Estrone 3-sulfate)

3D Structure for NP0083978 (Estrone 3-sulfate)