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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:03:59 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012614

Secondary Accession Numbers

HMDB12614

Metabolite Identification

Common Name

19-Oxo-deoxycorticosterone

Description

19-oxo-deoxycorticosterone (19-oxo-DOC) is a steroid recently isolated from the rat adrenal gland.19-Oxo-Deoxycorticosterone Binds to the Renal Mineralocorticoid Receptor and Produces Sodium Retention but Not Potassium Excretion.19-oxo-DOC both binds to type I renal mineralocor-ticoid receptors and produces the expected antinatriuretic effect of maximal doses of mineralocorticoids. This lack of a kaliuretic effect suggests that either 1) the kaliuretic effect of steroids such as aldosterone is mediated by a binding site other than the type I receptors, or 2) that potassium secretion mediated by aldoster-one-type I receptor interactions in discrete nephron target segments can be influenced by a steroid-sensitive potassium-recycling system in a more distal nephron site. 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          

 25 28  0  0  1  0            999 V2000
   14.4507  -18.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3422  -19.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6104  -18.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9145  -19.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504  -20.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823  -20.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182  -21.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228  -21.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910  -21.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951  -21.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633  -21.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680  -21.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273  -20.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232  -20.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2551  -20.6665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1826  -19.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671  -19.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782  -20.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1729  -20.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283  -19.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1146  -19.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387  -18.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322  -17.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2557  -18.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5660  -17.3720    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 18  1  0  0  0  0
  2 21  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 18  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  2  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  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0012614
     RDKit          3D
19-Oxo-deoxycorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.7810    0.5603    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.4673    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9812    1.6613   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.5596    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.3128   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9430   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.5783    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -2.1712    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.0070    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.1430    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.0306    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    0.2240    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.8275   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.5892   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    0.2506   -0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8130    1.3203    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    2.4343    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -0.8180   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.7465   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.1986   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.4398   -0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -0.4310    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.0481    1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.5344    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    0.2521   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.2864    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.3843    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.9821    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.5665    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.7383   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    1.5654    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    2.4176   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.4502   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.6826   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.8213    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.4077    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.8034   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.6794    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -2.0711    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    1.8973   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.5072   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.2835   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    1.5314   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.0897    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6770    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.0644   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.7590   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.0344   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.5328   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    1.4721   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.5720   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.2523    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.2059   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv0541 02251208082D          

 25 28  0  0  1  0            999 V2000
   14.4507  -18.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3422  -19.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6104  -18.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9145  -19.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504  -20.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823  -20.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182  -21.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228  -21.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910  -21.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951  -21.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633  -21.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680  -21.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273  -20.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232  -20.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2551  -20.6665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1826  -19.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671  -19.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782  -20.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1729  -20.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283  -19.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1146  -19.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387  -18.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322  -17.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2557  -18.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5660  -17.3720    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 18  1  0  0  0  0
  2 21  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 18  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  2  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  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012614

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,12,15-18,22H,2-9,11H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1

> <INCHI_KEY>
PDNIPWXQYQYCSU-RJPFGDFGSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10330345913816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-carbaldehyde

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.364432701333334

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28815712931711

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86471012998819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.29531787424248

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
95.19929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-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-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012614
     RDKit          3D
19-Oxo-deoxycorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.7810    0.5603    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.4673    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9812    1.6613   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.5596    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.3128   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9430   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.5783    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -2.1712    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.0070    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.1430    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.0306    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    0.2240    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.8275   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.5892   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    0.2506   -0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8130    1.3203    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    2.4343    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -0.8180   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.7465   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.1986   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.4398   -0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -0.4310    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.0481    1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.5344    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    0.2521   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.2864    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.3843    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.9821    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.5665    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.7383   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    1.5654    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    2.4176   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.4502   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.6826   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.8213    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.4077    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.8034   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.6794    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -2.0711    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    1.8973   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.5072   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.2835   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    1.5314   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.0897    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6770    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.0644   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.7590   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.0344   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.5328   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    1.4721   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.5720   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.2523    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.2059   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  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      26.975 -34.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.772 -36.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.406 -35.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.107 -36.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.174 -37.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.540 -38.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.607 -40.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.309 -40.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.943 -40.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.644 -40.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.278 -40.233   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.980 -41.059   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.211 -38.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.510 -37.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.876 -38.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.741 -36.818   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.405 -35.991   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.839 -37.634   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.323 -38.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.173 -36.762   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.214 -35.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.819 -34.066   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.873 -32.851   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      30.344 -33.854   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.923 -32.428   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   21                                             
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    5    9   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    2   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0012614
HETATM    1  C1  UNL     1       1.781   0.560   1.812  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.727   0.467   0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.981   1.661  -0.218  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.458   1.560   0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.057   0.313  -0.469  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.289  -0.943  -0.168  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.708  -1.578   1.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.076  -2.171   0.868  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.957  -1.007   0.505  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.265  -1.143   0.721  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.134  -0.031   0.376  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.161   0.224   1.040  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.806   0.828  -0.785  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.384   0.589  -1.258  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.485   0.251  -0.059  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.813   1.320   0.959  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.146   2.434   0.656  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.186  -0.818  -0.227  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.646  -0.747  -1.668  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.025  -0.199  -1.585  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.148   0.440  -0.212  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.046  -0.431   0.575  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.627  -1.048   1.522  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.470  -0.534   0.182  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.750   0.252  -0.930  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.026   1.286   2.227  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.578  -0.384   2.354  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.757   0.982   2.198  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.415   2.567   0.270  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.067   1.738  -1.321  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.700   1.565   1.197  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.021   2.418  -0.315  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.999   0.450  -1.586  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.587  -1.683  -0.970  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.741  -0.821   1.952  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.018  -2.408   1.359  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.011  -2.803  -0.024  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.492  -2.679   1.756  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.668  -2.071   1.149  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.029   1.897  -0.619  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.508   0.507  -1.609  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.354  -0.284  -1.914  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.043   1.531  -1.736  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.751   1.090   2.023  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.650  -1.677   0.258  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.014  -0.064  -2.272  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.636  -1.759  -2.142  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.740  -1.034  -1.723  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.263   0.533  -2.391  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.547   1.472  -0.335  1.00  0.00           H  
HETATM   51  H26 UNL     1       5.762  -1.572  -0.084  1.00  0.00           H  
HETATM   52  H27 UNL     1       6.145  -0.252   1.035  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.671   1.206  -0.706  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   15   33
CONECT    6    7   18   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   15
CONECT   10   11   39
CONECT   11   12   12   13
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   17   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   50
CONECT   22   23   23   24
CONECT   24   25   51   52
CONECT   25   53
END

HMDB0012614
     RDKit          3D
19-Oxo-deoxycorticosterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.7810    0.5603    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.4673    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9812    1.6613   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.5596    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.3128   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9430   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.5783    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -2.1712    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.0070    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -1.1430    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.0306    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    0.2240    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.8275   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.5892   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    0.2506   -0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8130    1.3203    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    2.4343    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -0.8180   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.7465   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.1986   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.4398   -0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -0.4310    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.0481    1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.5344    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    0.2521   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.2864    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.3843    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.9821    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    2.5665    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.7383   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    1.5654    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    2.4176   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.4502   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.6826   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.8213    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.4077    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.8034   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.6794    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -2.0711    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    1.8973   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.5072   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.2835   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    1.5314   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.0897    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.6770    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.0644   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.7590   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.0344   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.5328   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    1.4721   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.5720   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.2523    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.2059   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Hydroxy-19-oxopregn-4-ene-3,20-dione	HMDB
19-oxo-Deoxycorticosterone	MeSH
21-Hydroxy-4-pregnen-3,19,20-trione	MeSH

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.4446

Monoisotopic Molecular Weight

344.198759384

IUPAC Name

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

Traditional Name

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

CAS Registry Number

75220-37-0

SMILES

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

InChI Identifier

InChI=1S/C21H28O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,12,15-18,22H,2-9,11H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1

InChI Key

PDNIPWXQYQYCSU-RJPFGDFGSA-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
Ketone
Cyclic ketone
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aldehyde
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012614)
Cell membrane (HMDB: HMDB0012614)

Biofluid or Excreta

Urine (HMDB: HMDB0012614)

Tissue substructure

Hepatic tissue (HMDB: HMDB0012614)

Cellular substructure

Extracellular (HMDB: HMDB0012614)
Membrane (HMDB: HMDB0012614)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012614)

Source

Endogenous

Endogenous (HMDB: HMDB0012614)

Animal

Animal (HMDB: HMDB0012614)

Exogenous

Food

Food (HMDB: HMDB0012614)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012614)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012614)

Cellular process

Cell signaling (HMDB: HMDB0012614)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012614)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012614)

Molecular messenger

Signaling molecule (HMDB: HMDB0012614)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012614)

Emulsifier (HMDB: HMDB0012614)

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	0.036 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.36	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.2 m³·mol⁻¹	ChemAxon
Polarizability	38.1 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]+	180.876	31661259
DarkChem	[M-H]-	178.225	31661259
DeepCCS	[M-2H]-	218.645	30932474
DeepCCS	[M+Na]+	193.913	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Oxo-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C=O)C1CC[C@@H]2C(=O)CO	3325.9	Standard polar	33892256
19-Oxo-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C=O)C1CC[C@@H]2C(=O)CO	2842.9	Standard non polar	33892256
19-Oxo-deoxycorticosterone	C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C=O)C1CC[C@@H]2C(=O)CO	3107.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Oxo-deoxycorticosterone,1TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3335.1	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=C(CO)O[Si](C)(C)C	3265.6	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=O)CO	3207.1	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3252.0	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3319.3	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3125.4	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3703.8	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3205.5	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3152.3	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=O)CO[Si](C)(C)C	3732.6	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3305.4	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3092.7	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3702.2	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO)O[Si](C)(C)C	3179.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO)O[Si](C)(C)C	3087.7	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #4	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO)O[Si](C)(C)C	3751.7	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3156.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3064.4	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TMS,isomer #5	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO)O[Si](C)(C)C	3767.1	Standard polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3207.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3198.1	Standard non polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3702.1	Standard polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3180.4	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3165.3	Standard non polar	33892256
19-Oxo-deoxycorticosterone,3TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C=O)C1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3716.2	Standard polar	33892256
19-Oxo-deoxycorticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C=O)C3CC[C@@]21C	3608.9	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C=O)C3CC[C@]12C	3546.1	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CO	3480.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C=O)C3CC[C@@]21C	3504.3	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@]12C	3849.8	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@]12C	3634.1	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@]12C	3903.2	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3775.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3574.9	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3920.6	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3699.0	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3612.4	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,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)C3CC[C@@]21C	3933.3	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3688.2	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3549.3	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C3CCC(=C(CO)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3962.6	Standard polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3600.1	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3535.1	Standard non polar	33892256
19-Oxo-deoxycorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C=O)C(=C1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3980.7	Standard polar	33892256
19-Oxo-deoxycorticosterone,3TBDMS,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)C3CC[C@]12C	3868.1	Semi standard non polar	33892256
19-Oxo-deoxycorticosterone,3TBDMS,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)C3CC[C@]12C	3847.2	Standard non polar	33892256
19-Oxo-deoxycorticosterone,3TBDMS,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)C3CC[C@]12C	3935.5	Standard polar	33892256
19-Oxo-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[Si](C)(C)C(C)(C)C)=CC[C@]4(C=O)C3CC[C@@]21C	3825.3	Semi standard non polar	33892256
19-Oxo-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[Si](C)(C)C(C)(C)C)=CC[C@]4(C=O)C3CC[C@@]21C	3784.4	Standard non polar	33892256
19-Oxo-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[Si](C)(C)C(C)(C)C)=CC[C@]4(C=O)C3CC[C@@]21C	3959.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oxo-deoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-015i-1397000000-7fd06736101d9215c2b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oxo-deoxycorticosterone GC-MS (1 TMS) - 70eV, Positive	splash10-0f79-1098500000-c52266f305e13a1dd500	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Oxo-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-Oxo-deoxycorticosterone 10V, Positive-QTOF	splash10-002b-0019000000-ce0ffaa5303ceae17f42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 20V, Positive-QTOF	splash10-0691-1149000000-bfacee7dce1abb39b1b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 40V, Positive-QTOF	splash10-0aor-3493000000-f2e93ccc44937604e8e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 10V, Negative-QTOF	splash10-0006-0009000000-cc1bbd98df6b6197d08a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 20V, Negative-QTOF	splash10-06to-1029000000-e288ba446581beac3e50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 40V, Negative-QTOF	splash10-0a4i-3091000000-18f7cdd0b4866475e79d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 10V, Negative-QTOF	splash10-0006-0009000000-13fbfeb5c5a996dadfe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 20V, Negative-QTOF	splash10-0a59-0092000000-d408753d0b6cfca564ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 40V, Negative-QTOF	splash10-0a4i-0093000000-8c973362cd71b231527d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 10V, Positive-QTOF	splash10-0002-0059000000-d859e384a60c6cac2c16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 20V, Positive-QTOF	splash10-0a4i-0091000000-14d824138c04a76111d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Oxo-deoxycorticosterone 40V, Positive-QTOF	splash10-0cdj-0940000000-e8b9f307dae4ec9493a4	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

FDB029152

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

53481499

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-Oxo-deoxycorticosterone (HMDB0012614)

MOL for HMDB0012614 (19-Oxo-deoxycorticosterone)

3D MOL for HMDB0012614 (19-Oxo-deoxycorticosterone)

3D SDF for HMDB0012614 (19-Oxo-deoxycorticosterone)

3D-SDF for HMDB0012614 (19-Oxo-deoxycorticosterone)

PDB for HMDB0012614 (19-Oxo-deoxycorticosterone)

3D PDB for HMDB0012614 (19-Oxo-deoxycorticosterone)

SMILES for HMDB0012614 (19-Oxo-deoxycorticosterone)

INCHI for HMDB0012614 (19-Oxo-deoxycorticosterone)

Structure for HMDB0012614 (19-Oxo-deoxycorticosterone)

3D Structure for HMDB0012614 (19-Oxo-deoxycorticosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra