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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:37:12 UTC

Update Date

2021-09-24 06:37:12 UTC

HMDB ID

HMDB0304035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

19-oxoandrostenedione

Description

19-oxoandrostenedione belongs to androgens and derivatives class of compounds. Those 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-oxoandrostenedione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 19-oxoandrostenedione can be found in a number of food items such as cassava, pepper (spice), durian, and common salsify, which makes 19-oxoandrostenedione a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304035
     RDKit          3D
19-oxoandrostenedione
 46 49  0  0  0  0  0  0  0  0999 V2000
    3.0336   -1.5316   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -0.3139    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7128    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4187    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5348    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.4247   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -0.9738   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.9754   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.7307   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.5478   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.3634    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -2.2634    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.0218    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.2972    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.3676    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    1.6419   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.6045    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.5992   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.9979   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.8986    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.4496    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -0.0517    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.4472   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.7517    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.3216   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -0.2898    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.8286    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.0141    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -1.3553    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.5761    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.1936   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.2262   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.6657   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -1.9647   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.1465   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -2.3542   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.1125    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.7314    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.4426    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    1.3197    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.6805   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.4274   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.5891   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.5924    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    2.4842    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    2.1466    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  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  0
  6 31  1  0
  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
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv1533005141521382D          

 22 25  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 21  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304035

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/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/h10-11,14-16H,2-9H2,1H3

> <INCHI_KEY>
XRCFMDPVHKVRDJ-UHFFFAOYSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.271523538454865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9620273500000005

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85532016597173

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.274307143892052

> <JCHEM_PKA_STRONGEST_BASIC>
-5.295052440358944

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
84.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-oxoandrostenedione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304035
     RDKit          3D
19-oxoandrostenedione
 46 49  0  0  0  0  0  0  0  0999 V2000
    3.0336   -1.5316   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -0.3139    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7128    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4187    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5348    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.4247   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -0.9738   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.9754   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.7307   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.5478   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.3634    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -2.2634    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.0218    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.2972    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.3676    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    1.6419   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.6045    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.5992   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.9979   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.8986    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.4496    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -0.0517    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.4472   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.7517    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.3216   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -0.2898    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.8286    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.0141    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -1.3553    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.5761    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.1936   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.2262   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.6657   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -1.9647   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.1465   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -2.3542   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.1125    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.7314    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.4426    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    1.3197    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.6805   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.4274   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.5891   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.5924    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    2.4842    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    2.1466    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  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  0
  6 31  1  0
  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
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    9    5                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19    2                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22    2                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0304035
HETATM    1  C1  UNL     1       3.034  -1.532  -0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.439  -0.314   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.537  -0.713   1.546  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.110  -0.419   1.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.326   0.535   0.389  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.451   0.425  -0.872  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.237  -0.974  -1.418  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.160  -0.975  -2.002  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.085  -0.731  -0.866  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.118  -1.548  -0.780  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.069  -1.363   0.314  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.825  -2.263   0.731  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.063   0.022   0.908  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.637   0.297   1.314  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.802   0.368   0.056  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.204   1.642  -0.638  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.412   2.604   0.062  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.905   0.599  -0.577  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.272   1.998  -0.156  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.286   1.899   0.944  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.624   0.450   0.974  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.673  -0.052   1.351  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.450  -2.447  -0.066  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.067  -1.752   0.114  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.166  -1.322  -1.349  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.936  -0.290   2.517  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.662  -1.829   1.700  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.295  -0.014   2.428  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.505  -1.355   1.295  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.243   1.576   0.814  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.111   1.194  -1.578  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.938  -1.226  -2.235  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.240  -1.666  -0.576  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.303  -1.965  -2.474  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.195  -0.146  -2.735  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.295  -2.354  -1.485  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.781   0.112   1.732  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.314   0.731   0.071  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.265  -0.443   2.041  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.623   1.320   1.757  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.299   1.681  -1.729  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.446   0.427  -1.556  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.737   2.589  -0.986  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.418   2.592   0.200  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.212   2.484   0.721  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.870   2.147   1.950  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7   18   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   15
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   17   17   41
CONECT   18   19   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22
END

HMDB0304035
     RDKit          3D
19-oxoandrostenedione
 46 49  0  0  0  0  0  0  0  0999 V2000
    3.0336   -1.5316   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -0.3139    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.7128    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4187    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.5348    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.4247   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -0.9738   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.9754   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.7307   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.5478   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.3634    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -2.2634    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.0218    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.2972    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.3676    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    1.6419   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.6045    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.5992   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.9979   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.8986    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.4496    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -0.0517    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.4472   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -1.7517    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.3216   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -0.2898    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.8286    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.0141    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -1.3553    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.5761    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.1936   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.2262   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.6657   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -1.9647   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.1465   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -2.3542   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.1125    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.7314    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.4426    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    1.3197    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.6805   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.4274   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.5891   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.5924    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    2.4842    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    2.1466    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  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  0
  6 31  1  0
  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
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₃

Average Molecular Weight

300.398

Monoisotopic Molecular Weight

300.172544633

IUPAC Name

15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

Traditional Name

19-oxoandrostenedione

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C=O)C1CCC2=O

InChI Identifier

InChI=1S/C19H24O3/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/h10-11,14-16H,2-9H2,1H3

InChI Key

XRCFMDPVHKVRDJ-UHFFFAOYSA-N

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-oxosteroid
Oxosteroid
17-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic oxide
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CPD66-25 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Soy

Soy product

Other soy product (FooDB: FOOD00271)

Soy bean (FooDB: FOOD00085)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	2.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.4 m³·mol⁻¹	ChemAxon
Polarizability	33.27 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	174.049	32859911
AllCCS	[M+H-H2O]+	170.963	32859911
AllCCS	[M+Na]+	177.725	32859911
AllCCS	[M+NH4]+	176.905	32859911
AllCCS	[M-H]-	179.114	32859911
AllCCS	[M+Na-2H]-	178.987	32859911
AllCCS	[M+HCOO]-	178.984	32859911
DeepCCS	[M-2H]-	202.094	30932474
DeepCCS	[M+Na]+	177.66	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-oxoandrostenedione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CCC2=O	2767.7	Semi standard non polar	33892256
19-oxoandrostenedione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CCC2=O	2699.0	Standard non polar	33892256
19-oxoandrostenedione,1TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CCC2=O	3268.3	Standard polar	33892256
19-oxoandrostenedione,1TMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C	2895.6	Semi standard non polar	33892256
19-oxoandrostenedione,1TMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C	2541.0	Standard non polar	33892256
19-oxoandrostenedione,1TMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C	3173.7	Standard polar	33892256
19-oxoandrostenedione,2TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
19-oxoandrostenedione,2TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C	2713.1	Standard non polar	33892256
19-oxoandrostenedione,2TMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C	3254.7	Standard polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CCC2=O	3020.0	Semi standard non polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CCC2=O	2935.1	Standard non polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CCC2=O	3431.0	Standard polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	3151.4	Semi standard non polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	2727.0	Standard non polar	33892256
19-oxoandrostenedione,1TBDMS,isomer #2	CC12CCC3C(CCC4=CC(=O)CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	3341.6	Standard polar	33892256
19-oxoandrostenedione,2TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	3289.5	Semi standard non polar	33892256
19-oxoandrostenedione,2TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	3048.9	Standard non polar	33892256
19-oxoandrostenedione,2TBDMS,isomer #1	CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C=O)C1CC=C2O[Si](C)(C)C(C)(C)C	3487.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 10V, Positive-QTOF	splash10-0udi-0069000000-4cf0f82f29d435064aae	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 20V, Positive-QTOF	splash10-0l7i-0191000000-6521eca2b612205ee652	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 40V, Positive-QTOF	splash10-0udr-4290000000-c103a9c6033505ccda5e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 10V, Negative-QTOF	splash10-0002-0090000000-9682812a6c76b322e614	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 20V, Negative-QTOF	splash10-0002-0090000000-bcf61fd273859ebc35f3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 40V, Negative-QTOF	splash10-00l6-1090000000-2a74c380a5c35ed2db9d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 10V, Positive-QTOF	splash10-0udi-0079000000-8a664359b6c4b966095e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 20V, Positive-QTOF	splash10-0ab9-0290000000-4365303ae3a4feffe9ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 40V, Positive-QTOF	splash10-00b9-2920000000-45fc2c5c12376bc4aa78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 10V, Negative-QTOF	splash10-0002-0090000000-dd82c6133109d0e6e28e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 20V, Negative-QTOF	splash10-00di-0090000000-b8fec7b62f514f6879e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-oxoandrostenedione 40V, Negative-QTOF	splash10-082a-0290000000-cea258cdb24ba568d7d8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030284

KNApSAcK ID

Not Available

Chemspider ID

389513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440622

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 19-oxoandrostenedione (HMDB0304035)

MOL for HMDB0304035 (19-oxoandrostenedione)

3D MOL for HMDB0304035 (19-oxoandrostenedione)

3D SDF for HMDB0304035 (19-oxoandrostenedione)

3D-SDF for HMDB0304035 (19-oxoandrostenedione)

PDB for HMDB0304035 (19-oxoandrostenedione)

3D PDB for HMDB0304035 (19-oxoandrostenedione)

SMILES for HMDB0304035 (19-oxoandrostenedione)

INCHI for HMDB0304035 (19-oxoandrostenedione)

Structure for HMDB0304035 (19-oxoandrostenedione)

3D Structure for HMDB0304035 (19-oxoandrostenedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra