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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:39:46 UTC

Update Date

2021-09-14 15:40:20 UTC

HMDB ID

HMDB0041795

Secondary Accession Numbers

HMDB41795

Metabolite Identification

Common Name

19-Noraldosterone

Description

19-Noraldosterone 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. Based on a literature review a small amount of articles have been published on 19-Noraldosterone.

Structure

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


  Mrv1652304062013042D          

 31 34  0  0  0  0            999 V2000
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 16 18  1  1  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  1  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  2  0  0  0  0
 17 24  1  1  0  0  0
 25 18  2  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 19 31  1  6  0  0  0
M  END

HMDB0041795
     RDKit          3D
19-Noraldosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1666    1.5163    1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.3511    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.1903   -0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1159   -1.5386   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.5890    0.1574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6835   -1.8912    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4614   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4529    0.8800   -0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    1.8668   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    2.1236   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.8424    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.8612    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.3684    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.3296    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.6297    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.6655    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.3784    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8517    0.6833   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6848    1.8683   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.3095   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.1623   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1901   -0.7133   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6930   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -0.2179    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.9745    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.3187    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.0792    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.1217   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.5079   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.2460    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.6266   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    1.1933    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    2.8476   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.5398   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    2.6821    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.7723   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    1.7548    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.6368   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.5228    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2511    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -2.3555   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.2521    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.1269   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.3708   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.6582   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.4260   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8494   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.6834   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -0.2561    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912    0.8427    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -1.7053    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 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  3  1  0
 21  3  1  0
 17  7  1  0
 17 11  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  0
  7 31  1  6
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  6
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv1652304062013042D          

 31 34  0  0  0  0            999 V2000
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 16 18  1  1  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  1  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  2  0  0  0  0
 17 24  1  1  0  0  0
 25 18  2  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 19 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041795

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,10,13-17,19,21,24H,1-6,8-9H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1

> <INCHI_KEY>
BIDXSZCVYXAGCG-CRGXURCLSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.205391879391364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.755620784333334

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.916155866571863

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.82030169138475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8485324540715595

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
92.31669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041795
     RDKit          3D
19-Noraldosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1666    1.5163    1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.3511    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.1903   -0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1159   -1.5386   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.5890    0.1574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6835   -1.8912    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4614   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4529    0.8800   -0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    1.8668   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    2.1236   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.8424    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.8612    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.3684    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.3296    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.6297    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.6655    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.3784    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8517    0.6833   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6848    1.8683   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.3095   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.1623   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1901   -0.7133   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6930   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -0.2179    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.9745    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.3187    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.0792    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.1217   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.5079   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.2460    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.6266   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    1.1933    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    2.8476   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.5398   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    2.6821    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.7723   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    1.7548    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.6368   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.5228    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2511    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -2.3555   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.2521    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.1269   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.3708   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.6582   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.4260   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8494   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.6834   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -0.2561    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912    0.8427    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -1.7053    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 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  3  1  0
 21  3  1  0
 17  7  1  0
 17 11  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  0
  7 31  1  6
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  6
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.083  -0.412   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.065  -0.902   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.032  -0.834   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.424   1.032   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.576   4.245   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.231   4.738   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.180   2.099   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.857  -0.596   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.434   0.855   0.000  0.00  0.00           H+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   14                                                       
CONECT    4    2   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7   11   12                                                       
CONECT    8   17   20                                                       
CONECT    9   18   21                                                       
CONECT   10   20   22                                                       
CONECT   11    1    7   13                                                  
CONECT   12    2    7   23                                                  
CONECT   13    4   11   19   26                                             
CONECT   14    3   15   19   27                                             
CONECT   15    5   14   20   28                                             
CONECT   16    6   18   20   29                                             
CONECT   17    8   19   24   30                                             
CONECT   18    9   16   25                                                  
CONECT   19   13   14   17   31                                             
CONECT   20    8   10   15   16                                             
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041795
HETATM    1  O1  UNL     1      -2.167   1.516   1.499  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.939   0.351   1.232  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.745  -0.190  -0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.116  -1.539  -0.049  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.346  -1.589   0.157  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.683  -1.891   1.497  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.164  -0.461  -0.341  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.453   0.880  -0.324  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.329   1.867  -1.044  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.533   2.124  -0.162  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.185   0.842   0.257  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.497   0.861   0.391  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.167  -0.368   0.797  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.156  -0.330   1.587  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.622  -1.630   0.232  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.153  -1.666   0.464  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.432  -0.378   0.524  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.852   0.683  -0.978  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.685   1.868  -1.241  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.092   1.310  -1.352  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.985  -0.162  -0.978  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.190  -0.713  -0.364  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.716  -1.693  -0.923  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.841  -0.218   0.855  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.997  -0.974   1.140  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.880  -0.319   2.084  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.599  -2.079   0.818  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.442  -2.122  -0.943  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.709  -2.508  -0.400  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.324  -1.246   2.124  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.479  -0.627  -1.409  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.409   1.193   0.736  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.790   2.848  -1.119  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.633   1.540  -2.045  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.205   2.682   0.744  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.225   2.772  -0.735  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.093   1.755   0.217  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.815  -1.637  -0.874  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.082  -2.523   0.714  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.991  -2.251   1.423  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.740  -2.355  -0.339  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.011  -0.252   1.572  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.701   0.127  -1.927  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.414   2.371  -2.216  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.672   2.658  -0.473  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.452   1.426  -2.395  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.803   1.849  -0.707  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.720  -0.683  -1.918  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.248  -0.256   1.772  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.191   0.843   0.757  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.783  -1.705   1.777  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   18   21
CONECT    4    5   27   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   17   31
CONECT    8    9   18   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   15
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   42
CONECT   18   19   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   48
CONECT   22   23   23   24
CONECT   24   25   49   50
CONECT   25   51
END

HMDB0041795
     RDKit          3D
19-Noraldosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1666    1.5163    1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.3511    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.1903   -0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1159   -1.5386   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.5890    0.1574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6835   -1.8912    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4614   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4529    0.8800   -0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292    1.8668   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    2.1236   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.8424    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.8612    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.3684    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.3296    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.6297    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.6655    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.3784    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8517    0.6833   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6848    1.8683   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.3095   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.1623   -0.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1901   -0.7133   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6930   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -0.2179    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.9745    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.3187    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.0792    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.1217   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.5079   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.2460    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.6266   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    1.1933    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    2.8476   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.5398   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    2.6821    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.7723   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    1.7548    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.6368   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.5228    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2511    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -2.3555   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.2521    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.1269   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.3708   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.6582   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.4260   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8494   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.6834   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -0.2561    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912    0.8427    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -1.7053    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 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  3  1  0
 21  3  1  0
 17  7  1  0
 17 11  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  0
  7 31  1  6
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
 18 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  6
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19-Noraldosterone	MeSH

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

IUPAC Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

Traditional Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

CAS Registry Number

76025-75-7

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO

InChI Identifier

InChI=1S/C20H26O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,10,13-17,19,21,24H,1-6,8-9H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1

InChI Key

BIDXSZCVYXAGCG-CRGXURCLSA-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
20-oxosteroid
Pregnane-skeleton
18-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0041795)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.32 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.42	31661259
DarkChem	[M-H]-	178.384	31661259
DeepCCS	[M-2H]-	220.832	30932474
DeepCCS	[M+Na]+	195.555	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	188.2	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.	3.6 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2792 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2260.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.0 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	448.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	875.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.8 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	1288.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	367.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.9 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	138.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Noraldosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO	3782.4	Standard polar	33892256
19-Noraldosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO	3016.4	Standard non polar	33892256
19-Noraldosterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO	3379.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Noraldosterone,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12	3221.5	Semi standard non polar	33892256
19-Noraldosterone,1TMS,isomer #2	C[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3283.8	Semi standard non polar	33892256
19-Noraldosterone,1TMS,isomer #3	C[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3285.8	Semi standard non polar	33892256
19-Noraldosterone,1TMS,isomer #4	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3232.0	Semi standard non polar	33892256
19-Noraldosterone,1TMS,isomer #5	C[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3238.9	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #1	C[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3178.2	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #2	C[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3155.2	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #3	C[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3111.9	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #4	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3123.1	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3280.2	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3284.0	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #7	C[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3203.0	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #8	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3231.0	Semi standard non polar	33892256
19-Noraldosterone,2TMS,isomer #9	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3137.4	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3158.6	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3186.5	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3185.9	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3127.9	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #3	C[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3095.9	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #3	C[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3166.1	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #4	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3074.6	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #4	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3155.4	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #5	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3024.0	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #5	C[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3102.0	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3208.8	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3242.1	Standard non polar	33892256
19-Noraldosterone,3TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3169.6	Semi standard non polar	33892256
19-Noraldosterone,3TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3194.9	Standard non polar	33892256
19-Noraldosterone,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3060.9	Semi standard non polar	33892256
19-Noraldosterone,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3241.2	Standard non polar	33892256
19-Noraldosterone,4TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3097.1	Semi standard non polar	33892256
19-Noraldosterone,4TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C=O	3186.3	Standard non polar	33892256
19-Noraldosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12	3456.4	Semi standard non polar	33892256
19-Noraldosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3570.2	Semi standard non polar	33892256
19-Noraldosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3556.3	Semi standard non polar	33892256
19-Noraldosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3486.5	Semi standard non polar	33892256
19-Noraldosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3456.8	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3710.4	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3665.3	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3564.1	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3586.3	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3810.7	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3758.7	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3732.7	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3728.8	Semi standard non polar	33892256
19-Noraldosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3617.6	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3890.4	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3858.5	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3883.7	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3775.5	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3811.4	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3783.8	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3770.4	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3750.3	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3715.6	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3685.8	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3949.7	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3834.3	Standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3879.7	Semi standard non polar	33892256
19-Noraldosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O)C[C@]12C=O	3757.6	Standard non polar	33892256
19-Noraldosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3951.0	Semi standard non polar	33892256
19-Noraldosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3994.8	Standard non polar	33892256
19-Noraldosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3965.5	Semi standard non polar	33892256
19-Noraldosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3917.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Noraldosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-1928000000-cdb848caaea315dcd467	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Noraldosterone GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2624900000-c6c50e7558713eca9166	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Noraldosterone 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-Noraldosterone 10V, Positive-QTOF	splash10-004j-0019000000-47fe5e2a696f9f14e3a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 20V, Positive-QTOF	splash10-02dj-0139000000-490647b714129573d2bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 40V, Positive-QTOF	splash10-014i-3292000000-3e3f5f01f4a378e07dee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 10V, Negative-QTOF	splash10-0002-0009000000-be7c4f5948a3f2f2747e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 20V, Negative-QTOF	splash10-00mk-1049000000-3b65522f0f0a481882f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 40V, Negative-QTOF	splash10-0a4i-5092000000-71ea087761c1ccc0cfd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 10V, Positive-QTOF	splash10-0002-0049000000-1433d4535573be2c2cd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 20V, Positive-QTOF	splash10-0a4i-0097000000-ade46cff377696999f6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 40V, Positive-QTOF	splash10-0f9m-1392000000-3a2ebdc07dbacfc6c778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 10V, Negative-QTOF	splash10-000b-0059000000-60438fbf0d16d21ce1e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 20V, Negative-QTOF	splash10-0a4i-2090000000-e4e3582e2896c4bbf449	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Noraldosterone 40V, Negative-QTOF	splash10-0ap3-3092000000-f4f7af746814793ed70a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111661

KNApSAcK ID

Not Available

Chemspider ID

112845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127113

PDB ID

Not Available

ChEBI ID

175411

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-Noraldosterone (HMDB0041795)

MOL for HMDB0041795 (19-Noraldosterone)

3D MOL for HMDB0041795 (19-Noraldosterone)

3D SDF for HMDB0041795 (19-Noraldosterone)

3D-SDF for HMDB0041795 (19-Noraldosterone)

PDB for HMDB0041795 (19-Noraldosterone)

3D PDB for HMDB0041795 (19-Noraldosterone)

SMILES for HMDB0041795 (19-Noraldosterone)

INCHI for HMDB0041795 (19-Noraldosterone)

Structure for HMDB0041795 (19-Noraldosterone)

3D Structure for HMDB0041795 (19-Noraldosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra