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Showing NP-Card for 17-Beta-Estradiol-3,17-beta-sulfate (NP0338667)

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Record Information
Version2.0
Created at2024-09-11 16:51:01 UTC
Updated at2024-09-11 16:51:01 UTC
NP-MRD IDNP0338667
Secondary Accession NumbersNone
Natural Product Identification
Common Name17-Beta-Estradiol-3,17-beta-sulfate
Description17-Beta-Estradiol-3,17-beta-sulfate is also known as 17-b-estradiol-3,17-b-sulfuric acid. Based on a literature review very few articles have been published on 17-Beta-Estradiol-3,17-beta-sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)


  Mrv2104 05262319232D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
Download

3D MOL for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

Download
3D SDF for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

  Mrv2104 05262319232D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/s2

> <INCHI_KEY>
VPLAJGAMHNQZIY-DHLOKXGANA-N

> <FORMULA>
C18H24O8S2

> <MOLECULAR_WEIGHT>
432.5

> <EXACT_MASS>
432.091260081

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24446145045213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
3.3251737500000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.230682297387291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.923712029108173

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
99.88829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
estradiol disulfate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)
Download
PDB for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.785   2.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.119   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.119  -0.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.785  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.451  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.451   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.118   2.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.118  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.784  -0.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.784   1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.784   4.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.118   3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.014   4.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.550   3.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.550   2.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.014   1.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.919   2.970   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -2.118   0.660   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.784   2.970   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.550   0.660   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.550   5.280   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.490   5.681   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.452  -0.880   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -8.786  -0.110   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -10.230   0.605   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.071   1.375   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.611  -1.595   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       3.997   6.001   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       3.757   7.685   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.202   4.416   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.484   6.399   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    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12   18                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7   19                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   21                                             
CONECT   15   10   16   14   20                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   28                                                       
CONECT   23    3   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)
Download
SMILES for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]
Download
INCHI for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)
InChI=1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/s2
Download
View in JSmol
Synonyms
ValueSource
17-b-Estradiol-3,17-b-sulfateGenerator
17-b-Estradiol-3,17-b-sulfuric acidGenerator
17-b-Estradiol-3,17-b-sulphateGenerator
17-b-Estradiol-3,17-b-sulphuric acidGenerator
17-beta-Estradiol-3,17-beta-sulfuric acidGenerator
17-beta-Estradiol-3,17-beta-sulphateGenerator
17-beta-Estradiol-3,17-beta-sulphuric acidGenerator
17-Β-estradiol-3,17-β-sulfateGenerator
17-Β-estradiol-3,17-β-sulfuric acidGenerator
17-Β-estradiol-3,17-β-sulphateGenerator
17-Β-estradiol-3,17-β-sulphuric acidGenerator
Chemical FormulaC18H24O8S2
Average Mass432.5000 Da
Monoisotopic Mass432.09126 Da
IUPAC Name[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid
Traditional Nameestradiol disulfate
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]
InChI Identifier
InChI=1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/s2
InChI KeyVPLAJGAMHNQZIY-DHLOKXGANA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSulfated steroids  
Direct ParentSulfated steroids  
Alternative Parents
Substituents
  • Sulfated steroid skeleton
    • 

  • Estrane-skeleton
    • 

  • Phenanthrene
    • 

  • Arylsulfate
    • 

  • Tetralin
    • 

  • Sulfuric acid ester
    • 

  • Alkyl sulfate
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Benzenoid
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.33ChemAxon
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.89 m³·mol⁻¹ChemAxon
Polarizability43.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available