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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:03:58 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012613

Secondary Accession Numbers

HMDB12613

Metabolite Identification

Common Name

19-Oic-deoxycorticosterone

Description

19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.

Structure

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


  Mrv0541 02251208082D          

 26 29  0  0  1  0            999 V2000
   14.7938  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6656  -18.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9429  -17.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373  -18.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2534  -18.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9760  -19.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921  -20.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859  -20.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637  -20.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8575  -20.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348  -20.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292  -20.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188  -19.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250  -19.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472  -19.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2761  -18.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7635  -18.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6816  -18.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4711  -19.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9426  -18.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4451  -17.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8174  -17.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429  -16.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390  -16.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861  -16.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  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
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  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
  9 15  1  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  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0012613
     RDKit          3D
19-Oic-deoxycorticosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1073    1.9675   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5756    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9863    0.6005    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.9234    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.1650    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.2698   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.7141   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.1657   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.4095   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.2718   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.4662   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.1248    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6407    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.6078    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.1934    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0513    0.5510    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.0211    2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.9281    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.3045   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.7058   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.6166    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.1425    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1387    0.0911   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.7674   -1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -0.5040   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -0.1644   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.7154    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    2.2670    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.1153   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.3487    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    1.4108    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.9384    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.7526    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.1285    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2935   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2806   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    1.6281   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.0577   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2385   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.7186   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -2.5299   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -1.7086    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.1422    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.1171   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.6139    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    0.0367   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1299   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.2864   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.2391    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.9479    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.0772    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.1396    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -1.6089    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554    0.7304   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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
 16 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  2  1  0
 22  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv0541 02251208082D          

 26 29  0  0  1  0            999 V2000
   14.7938  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6656  -18.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9429  -17.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373  -18.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2534  -18.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9760  -19.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921  -20.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859  -20.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637  -20.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8575  -20.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348  -20.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292  -20.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188  -19.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250  -19.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472  -19.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2761  -18.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7635  -18.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6816  -18.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4711  -19.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9426  -18.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4451  -17.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8174  -17.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429  -16.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390  -16.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861  -16.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  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
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  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
  9 15  1  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  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012613

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1

> <INCHI_KEY>
RUPOMAOZPOVHQZ-TTYNRZOGSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96521453878634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5230489536666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.864718530037528

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249824156986669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953178742425218

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.12469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012613
     RDKit          3D
19-Oic-deoxycorticosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1073    1.9675   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5756    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9863    0.6005    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.9234    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.1650    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.2698   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.7141   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.1657   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.4095   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.2718   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.4662   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.1248    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6407    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.6078    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.1934    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0513    0.5510    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.0211    2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.9281    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.3045   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.7058   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.6166    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.1425    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1387    0.0911   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.7674   -1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -0.5040   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -0.1644   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.7154    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    2.2670    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.1153   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.3487    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    1.4108    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.9384    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.7526    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.1285    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2935   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2806   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    1.6281   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.0577   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2385   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.7186   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -2.5299   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -1.7086    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.1422    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.1171   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.6139    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    0.0367   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1299   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.2864   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.2391    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.9479    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.0772    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.1396    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -1.6089    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554    0.7304   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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
 16 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  2  1  0
 22  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      27.615 -32.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.376 -33.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.027 -33.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.710 -33.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.740 -35.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.089 -36.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.119 -37.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.800 -38.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.452 -37.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.134 -38.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.785 -37.846   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.468 -38.642   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.755 -36.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.073 -35.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.421 -36.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.915 -34.919   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.825 -33.678   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.567 -34.212   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.406 -35.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.879 -35.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.760 -34.589   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.831 -33.361   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.526 -31.862   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.640 -30.603   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.059 -31.725   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.707 -30.328   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   19                                                  
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    5    9   14   16                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    2   21   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0012613
HETATM    1  C1  UNL     1      -2.107   1.968  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.755   0.576   0.350  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.986   0.601   1.657  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.488   0.923   1.391  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.990  -0.165   0.505  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.332  -0.270  -0.816  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.723   0.714  -1.837  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.148   1.166  -1.794  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.981   0.409  -0.833  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.280   0.272  -1.117  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.100  -0.466  -0.185  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.266  -0.125   0.045  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.510  -1.641   0.486  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.017  -1.608   0.500  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.500  -0.193   0.428  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.051   0.551   1.599  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.716  -0.021   2.494  1.00  0.00           O  
HETATM   18  O3  UNL     1       2.859   1.928   1.768  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.175  -0.304  -0.682  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.642  -1.706  -0.454  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.680  -1.617   0.608  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.071  -0.143   0.696  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.139   0.091  -0.280  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.951   0.767  -1.262  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.486  -0.504  -0.081  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.356  -0.164  -1.117  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.447   2.715   0.466  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.137   2.267   0.309  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.117   2.115  -1.138  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.068  -0.349   2.187  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.397   1.411   2.266  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.620   1.938   1.023  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.972   0.753   2.400  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.727  -1.129   1.051  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.608  -1.293  -1.221  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.479   0.281  -2.852  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.102   1.628  -1.766  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.592   1.058  -2.805  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.252   2.238  -1.530  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.668   0.719  -2.027  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.859  -2.530  -0.132  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.926  -1.709   1.508  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.645  -2.142   1.402  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.652  -2.117  -0.439  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.247   2.614   1.135  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.584   0.037  -1.676  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.028  -2.130  -1.410  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.772  -2.286  -0.075  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.555  -2.239   0.368  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.274  -1.948   1.573  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.402   0.077   1.724  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.964  -0.140   0.856  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.460  -1.609   0.003  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.755   0.730  -0.974  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   19   22
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   15   34
CONECT    6    7   19   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   51
CONECT   23   24   24   25
CONECT   25   26   52   53
CONECT   26   54
END

HMDB0012613
     RDKit          3D
19-Oic-deoxycorticosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.1073    1.9675   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5756    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9863    0.6005    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.9234    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.1650    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.2698   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.7141   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.1657   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.4095   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.2718   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.4662   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.1248    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6407    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.6078    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.1934    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0513    0.5510    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.0211    2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.9281    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.3045   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.7058   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.6166    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.1425    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1387    0.0911   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.7674   -1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -0.5040   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -0.1644   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.7154    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    2.2670    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.1153   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.3487    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    1.4108    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.9384    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.7526    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.1285    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2935   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2806   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    1.6281   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.0577   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.2385   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.7186   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -2.5299   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -1.7086    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.1422    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.1171   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.6139    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    0.0367   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1299   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.2864   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.2391    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.9479    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.0772    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.1396    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -1.6089    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554    0.7304   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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
 16 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  2  1  0
 22  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Hydroxy-3,20-dioxopregn-4-en-19-Oate	HMDB
21-Hydroxy-3,20-dioxopregn-4-en-19-Oic acid	HMDB
21-Hydroxy-3,20-dioxopregn-4-en-19-Oic acid anion	HMDB
(2S,14S,15S)-14-(2-Hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylate	Generator
19-Oic-DOC	MeSH
19-Oic-11-deoxycorticosterone	MeSH
19-Oic-deoxycorticosterone	MeSH
19-Oic-21-hydroxy-4-pregnen-3,20-dione	MeSH
Deoxycorticosterone-19-oic	MeSH

Chemical Formula

C₂₁H₂₈O₅

Average Molecular Weight

360.444

Monoisotopic Molecular Weight

360.193674006

IUPAC Name

(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid

Traditional Name

(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid

CAS Registry Number

81309-33-3

SMILES

C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO

InChI Identifier

InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1

InChI Key

RUPOMAOZPOVHQZ-TTYNRZOGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
19-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012613)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0012613)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012613)

Source

Endogenous

Endogenous (HMDB: HMDB0012613)

Animal

Animal (HMDB: HMDB0012613)

Exogenous

Food

Food (HMDB: HMDB0012613)

Exogenous (HMDB: HMDB0012613)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012613)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012613)

Lipid metabolism pathway (HMDB: HMDB0012613)

Cellular process

Cell signaling (HMDB: HMDB0012613)

Biochemical process

Lipid transport (HMDB: HMDB0012613)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012613)

Molecular messenger

Signaling molecule (HMDB: HMDB0012613)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012613)

Physical Properties

State

Solid

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
Water Solubility	0.055 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.12 m³·mol⁻¹	ChemAxon
Polarizability	38.97 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
DarkChem	[M+H]+	183.998	31661259
DarkChem	[M-H]-	181.865	31661259
DeepCCS	[M-2H]-	225.58	30932474
DeepCCS	[M+Na]+	200.808	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.03 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0459 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2428.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	480.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	554.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1055.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1386.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	95.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Oic-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO	3749.6	Standard polar	33892256
19-Oic-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO	2851.4	Standard non polar	33892256
19-Oic-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO	3248.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Oic-deoxycorticosterone,1TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO	3301.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3390.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O)C1CCC2=C(CO)O[Si](C)(C)C	3334.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=O)CO	3313.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3307.5	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3333.8	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO)O[Si](C)(C)C	3270.9	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO	3214.7	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3217.0	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3352.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #6	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3307.7	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #7	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3325.7	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #8	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CCC2=C(CO)O[Si](C)(C)C	3277.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TMS,isomer #9	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3222.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3293.9	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3199.8	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3763.9	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3208.5	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3248.4	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3770.9	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3283.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3143.0	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3777.3	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO)O[Si](C)(C)C	3187.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO)O[Si](C)(C)C	3209.2	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO)O[Si](C)(C)C	3802.9	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3120.7	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3180.0	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3829.9	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #6	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3255.2	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #6	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3294.7	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #6	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3846.6	Standard polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #7	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3235.8	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #7	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3256.7	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TMS,isomer #7	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3865.4	Standard polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3181.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3279.1	Standard non polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3686.3	Standard polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3176.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3230.7	Standard non polar	33892256
19-Oic-deoxycorticosterone,4TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C(=O)O[Si](C)(C)C)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3734.8	Standard polar	33892256
19-Oic-deoxycorticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CO	3578.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O)C3CC[C@@]21C	3678.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O)C3CC[C@]12C	3610.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(=O)O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CO	3581.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O)C3CC[C@@]21C	3545.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3846.5	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CCC(=O)C=C1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3787.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CO	3681.8	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3681.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O)C3CC[C@]12C	3872.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O)C3CC[C@@]21C	3787.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@@]21C	3795.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(=O)O)C(=C1)CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3781.0	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(=O)O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3685.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	3994.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	3901.4	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	4012.6	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3946.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3815.2	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	4025.2	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3876.6	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3907.9	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	4006.2	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3899.4	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3840.2	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	4030.9	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3813.9	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3796.8	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	4052.6	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@]12C	3952.3	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@]12C	3935.0	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@]12C	4081.5	Standard polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@@]21C	3877.0	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@@]21C	3861.9	Standard non polar	33892256
19-Oic-deoxycorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O)C3CC[C@@]21C	4109.8	Standard polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	4048.8	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	4069.3	Standard non polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@]12C	3925.7	Standard polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	4025.1	Semi standard non polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3998.2	Standard non polar	33892256
19-Oic-deoxycorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C(=O)O[Si](C)(C)C(C)(C)C)C3CC[C@@]21C	3962.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oic-deoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2579000000-6f8b04ac9c4cc64bab74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oic-deoxycorticosterone GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2034900000-a008a7017f178159d929	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oic-deoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oic-deoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 10V, Positive-QTOF	splash10-01ox-0019000000-9def81ecfd85d8f404aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 20V, Positive-QTOF	splash10-00mo-0039000000-7f7a3736770155227d05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 40V, Positive-QTOF	splash10-0a4i-2492000000-6879f41855b2a32e0a1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 10V, Negative-QTOF	splash10-0a4i-0009000000-a0d641ce2e59c4a56162	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 20V, Negative-QTOF	splash10-0aor-1059000000-2f95b9dbad9b36b7eac2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 40V, Negative-QTOF	splash10-0a4i-3093000000-9642e1a1e7fc8cedb914	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 10V, Positive-QTOF	splash10-03di-0029000000-3d5323dda2f7ee76c7b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 20V, Positive-QTOF	splash10-0a4i-0092000000-a9b16a85839ca287608d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 40V, Positive-QTOF	splash10-0pb9-0490000000-a2baabc1fcf0c4a543ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 10V, Negative-QTOF	splash10-0a4i-0009000000-eba5d523afdac74af6e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 20V, Negative-QTOF	splash10-0a59-0094000000-2bbcb231d54f3cc5adab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oic-deoxycorticosterone 40V, Negative-QTOF	splash10-0a4i-1194000000-2c37dc3e4122f708800d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB029151

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481498

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 19-Oic-deoxycorticosterone (HMDB0012613)

MOL for HMDB0012613 (19-Oic-deoxycorticosterone)

3D MOL for HMDB0012613 (19-Oic-deoxycorticosterone)

3D SDF for HMDB0012613 (19-Oic-deoxycorticosterone)

3D-SDF for HMDB0012613 (19-Oic-deoxycorticosterone)

PDB for HMDB0012613 (19-Oic-deoxycorticosterone)

3D PDB for HMDB0012613 (19-Oic-deoxycorticosterone)

SMILES for HMDB0012613 (19-Oic-deoxycorticosterone)

INCHI for HMDB0012613 (19-Oic-deoxycorticosterone)

Structure for HMDB0012613 (19-Oic-deoxycorticosterone)

3D Structure for HMDB0012613 (19-Oic-deoxycorticosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra