NP-MRD: Showing NP-Card for 6-Ketoestriol (NP0086604)

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Record Information

Version

2.0

Created at

2022-05-11 16:25:48 UTC

Updated at

2022-05-11 16:25:48 UTC

NP-MRD ID

NP0086604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Ketoestriol

Description

6-Ketoestriol, also known as 6-oxoestratriol, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. 6-Ketoestriol is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Ketoestriol is a normal human metabolite that is in elevated concentration in the urine of patients with prolactinoma.

Structure

MOL 3D MOL SDF PDB SMILES InChI

6-Ketoestriol .mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5198    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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 20 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.5868    1.4010   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.9591    0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1010    1.7666    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.5844    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.1674    0.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2289    0.0257    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    1.0090    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.8617    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393   -0.2964   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.4627   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.2874   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.1181   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -2.2192   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -3.2640   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.0858   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.6325   -0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4268   -0.4938    0.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4438   -1.3243   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.4202   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7895   -1.0341    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.8570    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0340    1.8788   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    0.5730   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    1.9172   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    2.1498   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.8530    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.4160    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    2.0045    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    2.1978    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.3173    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.9095    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    1.6291    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -0.1708   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -2.1862   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -2.4224    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.6543   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.2399   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -0.6384    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.7833   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -2.1630    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.2112   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.0099    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.7180    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.5564   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 16  5  1  0
 16 17  1  0
  7  6  1  0
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
 11 34  1  0
 10 33  1  0
  8 32  1  0
  7 31  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  6
M  END

6-Ketoestriol .mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5198    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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 20 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086604

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

> <INCHI_KEY>
PYFIDTBVOMQKDC-XCYHEEQWSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20726839217827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-8-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5262223676666675

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623519910480876

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.882306846381395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15654326298921

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
82.05269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ketoestriol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6-Ketoestriol .mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.622  -1.740   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.956  -2.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.622  -0.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289   0.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.289  -2.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.955  -1.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.621  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -1.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.713  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.046   0.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.511   0.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416   1.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.956   1.340   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.511   2.586   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.987   4.050   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.046   2.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.046   3.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.713   2.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.621   2.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.621   0.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.955  -0.200   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.621  -4.050   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.621  -0.970   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.713   1.340   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.046  -0.970   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   21                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20   24                                             
CONECT   10    9   11   16   25                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   21   23                                             
CONECT   21   20    4    6                                                  
CONECT   22    7                                                            
CONECT   23   20                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
(16a,17b)-3,16,17-Trihydroxy-estra-1,3,5(10)-trien-6-one	HMDB
6-oxo-16a,17b-Estriol	HMDB
6-Oxoestratriol	HMDB
6-Oxoestriol	HMDB

Chemical Formula

C₁₈H₂₂O₄

Average Mass

302.3649 Da

Monoisotopic Mass

302.15181 Da

IUPAC Name

(1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-8-one

Traditional Name

6-ketoestriol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

InChI Key

PYFIDTBVOMQKDC-XCYHEEQWSA-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
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Oxosteroid
6-oxosteroid
17-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Ketone
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	1.63	ALOGPS
logP	1.53	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.05 m³·mol⁻¹	ChemAxon
Polarizability	33.21 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

HMDB0000530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022098

KNApSAcK ID

Not Available

Chemspider ID

10051287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5515

PubChem Compound

11876959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6-Ketoestriol (NP0086604)

MOL for NP0086604 (6-Ketoestriol)

3D MOL for NP0086604 (6-Ketoestriol)

3D SDF for NP0086604 (6-Ketoestriol)

3D-SDF for NP0086604 (6-Ketoestriol)

PDB for NP0086604 (6-Ketoestriol)

3D PDB for NP0086604 (6-Ketoestriol)

SMILES for NP0086604 (6-Ketoestriol)

INCHI for NP0086604 (6-Ketoestriol)

Structure for NP0086604 (6-Ketoestriol)

3D Structure for NP0086604 (6-Ketoestriol)