NP-MRD: Showing NP-Card for 19-oxo-testosterone (NP0092278)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 19:02:14 UTC

Updated at

2022-05-11 19:02:14 UTC

NP-MRD ID

NP0092278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-oxo-testosterone

Description

19-Oxotestosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 19-Oxotestosterone is an extremely weak basic (essentially neutral) compound (based on its pKa). An androstanoid that is testosterone with an oxo group at position 19. Within humans, 19-oxotestosterone participates in a number of enzymatic reactions. In particular, 19-oxotestosterone can be converted into estradiol and formic acid through its interaction with the enzyme cytochrome P450 19A1. In addition, 19-oxotestosterone can be biosynthesized from 19-hydroxytestosterone; which is catalyzed by the enzyme cytochrome P450 19A1. In humans, 19-oxotestosterone is involved in the metabolic disorder called the 17-beta hydroxysteroid dehydrogenase III deficiency pathway. Outside of the human body, 19-Oxotestosterone has been detected, but not quantified in, several different foods, such as mugworts, rose hips, passion fruits, common verbena, and nopals. This could make 19-oxotestosterone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05131314292D          

 25 28  0  0  1  0            999 V2000
   15.7050   -8.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456  -11.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9762  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7892  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050   -8.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4338  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4338   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762   -8.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -9.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0749   -9.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 25  2  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.4273   -0.4956    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    0.3492    0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6833    1.6785    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    1.4874    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    0.6208   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2443   -0.6800   -0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5364   -1.7795   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -2.0973    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -0.8611    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -1.0029    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.1932    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.2025    1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    1.4084   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    1.3196   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.4938    0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1442    1.1375    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    2.3142    1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.3481   -0.9203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005   -1.4680   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.8676   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.4545   -0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7622    0.6266    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -0.3776    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.5838    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -0.1518    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    2.2249   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    2.2411    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.1089    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    2.4880    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.1524   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.0100    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.5416   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.6671   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.2874    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -2.9600   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -2.0011    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.4423   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    2.3353    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    2.3470   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.8422   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    0.5834    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    0.3821   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.7602   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -2.3593   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -1.5769   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -0.6148   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.3070   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.2486    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
  2  1  1  1
  2  3  1  0
  3  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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
  2 18  1  0
 15  5  1  0
  6 18  1  0
 15  9  1  0
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  6
 22 48  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  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
M  END


  Mrv0541 05131314292D          

 25 28  0  0  1  0            999 V2000
   15.7050   -8.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456  -11.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9762  -10.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7892  -10.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9762   -9.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5184   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7050   -8.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4338  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4338   -9.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762   -8.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604  -11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314  -11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2042   -9.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762  -10.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0749   -9.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0092278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
TXNCGXATKOMEQC-KOUJMVCDSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94935590593563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,11S,14S,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.3984996443333335

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705103760416

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28736721467787

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839750441857327

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-oxotestosterone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-13         0                                  
HETATM    1  O   UNK     0      29.316 -14.969   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.872 -21.933   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      26.515 -19.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.234 -18.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.955 -18.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.873 -19.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.955 -17.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.234 -17.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.873 -21.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.515 -21.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.515 -16.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.316 -16.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.677 -18.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.234 -21.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.513 -18.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.677 -17.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.873 -18.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.955 -15.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.513 -21.933   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.152 -19.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.152 -21.212   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      26.515 -18.091   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      25.234 -20.412   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      27.955 -20.412   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      22.540 -17.321   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3    4    5   10   22                                             
CONECT    4    3    6    8   23                                             
CONECT    5    3    7   13   24                                             
CONECT    6    4    9   15   17                                             
CONECT    7    5   11   12   18                                             
CONECT    8    4   11                                                       
CONECT    9    6   14   19                                                  
CONECT   10    3   14                                                       
CONECT   11    7    8                                                       
CONECT   12    1    7   16                                                  
CONECT   13    5   16                                                       
CONECT   14    9   10                                                       
CONECT   15    6   20                                                       
CONECT   16   12   13                                                       
CONECT   17    6   25                                                       
CONECT   18    7                                                            
CONECT   19    9   21                                                       
CONECT   20   15   21                                                       
CONECT   21    2   19   20                                                  
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₃

Average Mass

302.4079 Da

Monoisotopic Mass

302.18819 Da

IUPAC Name

(1S,2S,10S,11S,14S,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

Traditional Name

19-oxotestosterone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O

InChI Identifier

InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

InChI Key

TXNCGXATKOMEQC-KOUJMVCDSA-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 androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
19-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aldehyde
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:75308 )
aldehyde (CHEBI:75308 )
17beta-hydroxy steroid (CHEBI:75308 )
androstanoid (CHEBI:75308 )
C19 steroids (androgens) and derivatives (C05295 )

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	2.32	ALOGPS
logP	2.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.29	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.22 m³·mol⁻¹	ChemAxon
Polarizability	33.95 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