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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 21:47:21 UTC

Update Date

2022-03-07 02:49:21 UTC

HMDB ID

HMDB0004590

Secondary Accession Numbers

HMDB04590

Metabolite Identification

Common Name

19-Nor-5-androstenediol

Description

19-Nor-5-androstenediol is an androgen steroid that has been found to be part of nutritional supplements that are commercialized as nandrolone-free. Some reports regarding nandrolone-positive cases have been related to intake of some of these supplements. Nandrolone is the most frequently abused substance in doping control because it does not convert to estrogens and does not have and androgenic side effects. For this reason, one the major metabolites of nandrolone, 19-norandrosterone (19-NA) have been used as determinants for doping of nandrolone. However, there are situations where the occurrence of nandrolone metabolites is a phenomenon not necessarily associated with doping: a) in human ovarian follicular fluid is a possible intermediate in the multistep enzymatic conversion of androgen to estrogen, b) during the course of pregnancy, 19-NA increases in urine, c) human chorionic gonadotropin (hCG) also stimulates 19-NA excretion in urine, d) exercise has been shown to affect the urinary excretion of nandrolone metabolites such as 19-NA, e) 19-NA is a minor metabolite of oral contraceptives such as norethisterone. Furthermore, 19-NA is the main urinary metabolite of 19-Nor-5-androstenediol. Nevertheless, the prevalence of nandrolone abuse is evident; internationally, 212 cases were found in 1995 and 232 cases were found in 1996. From 1998 to 2001, nandrolone-positive findings reported by the IOC-accredited laboratories ranged from 0.17% to 0.65%. (PMID: 15902981 ).

Structure

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

HMDB0004590
     RDKit          3D
19-Nor-5-androstenediol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.0912    0.8080    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0858    0.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0515   -1.4769    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.4027    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.7966   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6043   -0.3890    0.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3151   -1.5292    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.9416    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.0198    0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0971    1.3388    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.1400   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.0146   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.3875   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.5257   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4076   -0.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7406    0.3596   -1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3887    1.6953   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.4774   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.1014   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7858    0.0676    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.3556    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.8132    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9735    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.0976   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.9295    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.9523    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.4780    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.5966   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5119    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.1804    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.1206    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.7307    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.3300    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -0.2194    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.8238    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.7369   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -1.0803   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.6427   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -0.2335   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    1.5302   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3614   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.2957   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.4226   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.0237   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.5361   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1977   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6799   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.3775    0.4500 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  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END


  Mrv0541 02231219572D          

 24 27  0  0  1  0            999 V2000
   24.6626  -11.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1769  -14.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6257  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6257  -12.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -13.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1970  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -11.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -11.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1970  -12.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4463  -13.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8878  -12.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9246  -14.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6031  -11.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4396  -14.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6817  -13.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1838  -14.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6680  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8998  -13.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929  -14.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9705  -13.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3636  -13.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7816  -12.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4598  -12.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 20  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 13 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004590

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
VVUQRXPUVKXAIO-XFUVECHXSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33529425093513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4981302296666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698803650205

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22693865327216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7654641939741446

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estr-5-ene-3b,17b-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004590
     RDKit          3D
19-Nor-5-androstenediol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.0912    0.8080    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0858    0.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0515   -1.4769    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.4027    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.7966   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6043   -0.3890    0.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3151   -1.5292    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.9416    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.0198    0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0971    1.3388    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.1400   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.0146   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.3875   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.5257   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4076   -0.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7406    0.3596   -1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3887    1.6953   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.4774   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.1014   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7858    0.0676    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.3556    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.8132    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9735    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.0976   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.9295    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.9523    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.4780    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.5966   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5119    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.1804    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.1206    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.7307    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.3300    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -0.2194    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.8238    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.7369   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -1.0803   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.6427   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -0.2335   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    1.5302   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3614   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.2957   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.4226   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.0237   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.5361   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1977   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6799   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.3775    0.4500 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  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.037 -20.897   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.797 -27.530   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      44.101 -24.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.101 -22.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.768 -25.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.434 -24.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.768 -22.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.558 -22.361   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.434 -22.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.558 -24.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.033 -25.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.457 -23.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.793 -26.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.059 -21.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.021 -26.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.606 -24.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.410 -27.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.580 -27.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.146 -25.095   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.133 -26.766   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      44.745 -25.419   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      43.612 -26.080   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      42.526 -23.716   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      40.058 -23.842   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3    4    5   10   21                                             
CONECT    4    3    7    8   14                                             
CONECT    5    3    6   13   22                                             
CONECT    6    5    9   11   23                                             
CONECT    7    4    9                                                       
CONECT    8    1    4   12                                                  
CONECT    9    6    7                                                       
CONECT   10    3   12                                                       
CONECT   11    6   15   16   24                                             
CONECT   12    8   10                                                       
CONECT   13    5   17                                                       
CONECT   14    4                                                            
CONECT   15   11   17   18                                                  
CONECT   16   11   19                                                       
CONECT   17   13   15                                                       
CONECT   18   15   20                                                       
CONECT   19   16   20                                                       
CONECT   20    2   18   19                                                  
CONECT   21    3                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0004590
HETATM    1  C1  UNL     1      -2.091   0.808   1.303  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.468  -0.086   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.052  -1.477   0.441  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.586  -1.403   0.859  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.272  -0.797  -0.181  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.604  -0.389   0.399  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.315  -1.529   1.087  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.514  -0.942   1.801  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.266  -0.020   0.905  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.097   1.339   1.258  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.938  -0.140  -0.546  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.469  -0.015  -0.780  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.947   0.387  -1.913  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.491   0.526  -2.187  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.282   0.408  -0.866  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.741   0.360  -1.122  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.389   1.695  -1.330  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.848   1.477  -0.922  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.886   0.101  -0.259  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.786   0.068   0.791  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.462   0.356   2.245  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.571   1.813   1.176  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.022   0.974   1.420  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.155  -2.098  -0.475  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.605  -1.930   1.294  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.518  -0.952   1.862  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.263  -2.478   0.984  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.497  -1.597  -0.946  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.519   0.512   1.015  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.722  -2.180   0.280  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.674  -2.121   1.739  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.126  -1.731   2.273  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.091  -0.330   2.650  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.349  -0.219   1.036  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.739   1.824   0.647  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.410   0.737  -1.064  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.354  -1.080  -0.967  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.638   0.643  -2.726  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.127  -0.234  -2.899  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.326   1.530  -2.632  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.030   1.361  -0.318  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.041  -0.296  -1.952  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.910   2.423  -0.655  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.326   2.024  -2.391  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.529   1.536  -1.774  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.160   2.198  -0.138  1.00  0.00           H  
HETATM   47  H27 UNL     1      -4.141  -0.680  -1.006  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.625  -0.377   0.450  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   16   19
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   15   28
CONECT    6    7   12   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   36   37
CONECT   12   13   13
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   41
CONECT   16   17   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47
CONECT   20   48
END

HMDB0004590
     RDKit          3D
19-Nor-5-androstenediol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.0912    0.8080    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0858    0.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0515   -1.4769    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.4027    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.7966   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6043   -0.3890    0.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3151   -1.5292    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.9416    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.0198    0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0971    1.3388    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.1400   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.0146   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.3875   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.5257   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4076   -0.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7406    0.3596   -1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3887    1.6953   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.4774   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.1014   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7858    0.0676    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.3556    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.8132    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.9735    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.0976   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.9295    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.9523    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.4780    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.5966   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5119    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.1804    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.1206    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.7307    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.3300    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -0.2194    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.8238    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.7369   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -1.0803   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.6427   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -0.2335   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    1.5302   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    1.3614   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.2957   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.4226   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.0237   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.5361   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1977   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6799   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.3775    0.4500 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  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,17b)-Estr-5-ene-3,17-diol	HMDB
19-Nor-5-androstene-3b,17b-diol	HMDB
D5-Estrene-3b,17b-diol	HMDB
Estr-5-ene-3b,17b-diol	HMDB

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Weight

276.4137

Monoisotopic Molecular Weight

276.20893014

IUPAC Name

(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

Traditional Name

estr-5-ene-3b,17b-diol

CAS Registry Number

25975-59-1

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

InChI Identifier

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

InChI Key

VVUQRXPUVKXAIO-XFUVECHXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
17-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C18 steroids (estrogens) and derivatives (LMST02010050 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0004590)
Cell membrane (HMDB: HMDB0004590)

Biofluid or Excreta

Urine (HMDB: HMDB0004590)

Tissue substructure

Hepatic tissue (HMDB: HMDB0004590)

Cellular substructure

Extracellular (HMDB: HMDB0004590)
Membrane (HMDB: HMDB0004590)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004590)

Source

Endogenous

Endogenous (HMDB: HMDB0004590)

Exogenous

Food

Food (HMDB: HMDB0004590)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0004590)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0004590)

Cellular process

Cell signaling (HMDB: HMDB0004590)

System process

Reproduction (HMDB: HMDB0004590)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0004590)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0004590)

Molecular messenger

Hormone (HMDB: HMDB0004590)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0004590)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004590)

Emulsifier (HMDB: HMDB0004590)

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	0.064 g/L	ALOGPS
logP	3.06	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	33.34 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]+	165.588	31661259
DarkChem	[M-H]-	161.665	31661259
DeepCCS	[M-2H]-	207.763	30932474
DeepCCS	[M+Na]+	181.767	30932474
AllCCS	[M+H]+	171.4	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.3	32859911
AllCCS	[M+Na]+	175.2	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Nor-5-androstenediol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]	2845.6	Standard polar	33892256
19-Nor-5-androstenediol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]	2432.3	Standard non polar	33892256
19-Nor-5-androstenediol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]	2550.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Nor-5-androstenediol,1TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC[C@H](O)CC4=CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2577.2	Semi standard non polar	33892256
19-Nor-5-androstenediol,1TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC[C@H](O[Si](C)(C)C)CC4=CC[C@H]3[C@@H]1CC[C@@H]2O	2559.9	Semi standard non polar	33892256
19-Nor-5-androstenediol,2TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC[C@H](O[Si](C)(C)C)CC4=CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2628.3	Semi standard non polar	33892256
19-Nor-5-androstenediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@]12C	2847.3	Semi standard non polar	33892256
19-Nor-5-androstenediol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1	2836.6	Semi standard non polar	33892256
19-Nor-5-androstenediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]32)C1	3160.5	Semi 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-Nor-5-androstenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l2-1290000000-79238caefbd6e0af9fc1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nor-5-androstenediol GC-MS (2 TMS) - 70eV, Positive	splash10-0pbc-2459400000-7d6e6c42cd032bc15b6e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nor-5-androstenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nor-5-androstenediol 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-Nor-5-androstenediol 10V, Positive-QTOF	splash10-0a6r-0090000000-66417865401a6cc4ed73	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 20V, Positive-QTOF	splash10-0a6u-0390000000-fc88f23ca19917ba5ca7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 40V, Positive-QTOF	splash10-116u-4960000000-b6217c11cfb8521467d5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 10V, Negative-QTOF	splash10-004i-0090000000-05890200ad907aeac469	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 20V, Negative-QTOF	splash10-056r-0090000000-00a4168224d02e623f06	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 40V, Negative-QTOF	splash10-0a6v-1190000000-d6ecf02c9469e90cd10f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 10V, Negative-QTOF	splash10-004i-0090000000-4d3066b364d5c97a28e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 20V, Negative-QTOF	splash10-004i-0090000000-4d3066b364d5c97a28e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 40V, Negative-QTOF	splash10-05i0-0090000000-98cee4d9f284b4d6e284	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 10V, Positive-QTOF	splash10-056r-0090000000-0e3410f9e3c2e1ab03ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 20V, Positive-QTOF	splash10-0ke9-0790000000-d665b12002fc950bdbaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nor-5-androstenediol 40V, Positive-QTOF	splash10-00os-2910000000-b45eff9beefb3ad91a4c	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

DB01455

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023379

KNApSAcK ID

Not Available

Chemspider ID

8075901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

19-Nor-5-androstenediol

METLIN ID

Not Available

PubChem Compound

9900246

PDB ID

Not Available

ChEBI ID

529214

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hartman, John A. The preparation of four 3,17b-dihydroxyestrenes. Journal of the American Chemical Society (1955), 77 5151-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

Tseng YL, Kuo FH, Sun KH: Quantification and profiling of 19-norandrosterone and 19-noretiocholanolone in human urine after consumption of a nutritional supplement and norsteroids. J Anal Toxicol. 2005 Mar;29(2):124-34. [PubMed:15902981 ]

Showing metabocard for 19-Nor-5-androstenediol (HMDB0004590)

MOL for HMDB0004590 (19-Nor-5-androstenediol)

3D MOL for HMDB0004590 (19-Nor-5-androstenediol)

3D SDF for HMDB0004590 (19-Nor-5-androstenediol)

3D-SDF for HMDB0004590 (19-Nor-5-androstenediol)

PDB for HMDB0004590 (19-Nor-5-androstenediol)

3D PDB for HMDB0004590 (19-Nor-5-androstenediol)

SMILES for HMDB0004590 (19-Nor-5-androstenediol)

INCHI for HMDB0004590 (19-Nor-5-androstenediol)

Structure for HMDB0004590 (19-Nor-5-androstenediol)

3D Structure for HMDB0004590 (19-Nor-5-androstenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra