Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:43:27 UTC

Update Date

2021-09-23 22:43:28 UTC

HMDB ID

HMDB0303027

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3beta-Hydroxypregna-5,16-dien-20-one

Description

3beta-hydroxypregna-5,16-dien-20-one, also known as 16-dehydropregnenolone or 5,16-pregnadien-3beta-ol-20-one, is a member of the class of compounds known as 20-oxosteroids. 20-oxosteroids are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Thus, 3beta-hydroxypregna-5,16-dien-20-one is considered to be a steroid lipid molecule. 3beta-hydroxypregna-5,16-dien-20-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3beta-hydroxypregna-5,16-dien-20-one can be found in fenugreek, which makes 3beta-hydroxypregna-5,16-dien-20-one a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 27 30  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 15 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END

HMDB0303027
     RDKit          3D
3beta-Hydroxypregna-5,16-dien-20-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8076    1.4922   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    1.2219   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.8010   -1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.2606   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.4288    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.3039    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.4206    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2176   -0.9292    0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4577   -1.5141    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.9193    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.2230    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3383    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.6728    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6412   -0.3874    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.0441   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.3173   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.0063   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959   -1.1240   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.2772    0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0393    0.8910   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    0.9575   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.1303   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -1.3449   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.0005   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280    0.4985    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    2.0771    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.3607    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -2.2555    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.3454    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.5120    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7038   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -1.3882    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.6260    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -1.0722    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4599    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2298    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.5525    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.1875    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.2036   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    1.9247   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.5936   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0671    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5000   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.7446   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.9511   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.0384    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.9680   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.4249   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9000   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.9477   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.9612   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.0100   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -1.9273   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  6
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv1533007131513482D          

 27 30  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 15 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303027

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
YLFRRPUBVUAHSR-RRPFGEQOSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68957816440605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.431746153333335

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65737629987437

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505501876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397113387184174

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
94.6326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-dehydropregnenolone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303027
     RDKit          3D
3beta-Hydroxypregna-5,16-dien-20-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8076    1.4922   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    1.2219   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.8010   -1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.2606   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.4288    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.3039    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.4206    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2176   -0.9292    0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4577   -1.5141    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.9193    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.2230    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3383    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.6728    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6412   -0.3874    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.0441   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.3173   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.0063   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959   -1.1240   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.2772    0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0393    0.8910   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    0.9575   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.1303   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -1.3449   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.0005   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280    0.4985    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    2.0771    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.3607    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -2.2555    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.3454    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.5120    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7038   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -1.3882    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.6260    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -1.0722    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4599    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2298    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.5525    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.1875    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.2036   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    1.9247   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.5936   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0671    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5000   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.7446   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.9511   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.0384    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.9680   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.4249   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9000   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.9477   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.9612   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.0100   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -1.9273   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  6
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17   22                                                  
CONECT   14    4   12   20                                                  
CONECT   15    8   12   23   24                                             
CONECT   16    5   18   19   25                                             
CONECT   17    6   13   21                                                  
CONECT   18    7   16   21   26                                             
CONECT   19    9   16   20   27                                             
CONECT   20    2   10   14   19                                             
CONECT   21    3   11   17   18                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0303027
HETATM    1  C1  UNL     1      -5.808   1.492  -0.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.479   1.222  -0.692  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.124   1.801  -1.749  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.591   0.261  -0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.812  -0.429   1.067  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.611  -1.304   1.372  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.571  -0.421   0.769  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.218  -0.929   0.547  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.458  -1.514   1.734  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.764  -0.919   2.088  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.505  -0.223   1.261  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.789   0.338   1.679  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.744   0.673   0.587  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.641  -0.387   0.395  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.145   1.044  -0.720  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.684   1.317  -0.586  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.019   0.006  -0.128  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.396  -1.124  -1.023  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.561   0.277   0.004  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.039   0.891  -1.199  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.522   0.958  -1.263  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.253  -0.130  -0.545  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.496  -1.345  -1.398  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.481   2.000  -0.816  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.228   0.499   0.212  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.711   2.077   0.865  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.715  -0.361   1.645  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.782  -2.255   0.875  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.515  -1.345   2.462  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.533   0.512   1.352  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.139  -1.704  -0.265  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.214  -1.388   2.631  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.635  -2.626   1.645  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.124  -1.072   3.094  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.287  -0.460   2.307  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.617   1.230   2.355  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.378   1.553   0.909  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.224  -1.187   0.781  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.295   0.204  -1.438  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.651   1.925  -1.179  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.251   1.594  -1.579  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.442   2.067   0.188  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.407  -1.500  -0.754  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.508  -0.745  -2.082  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.676  -1.951  -1.088  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.468   1.038   0.840  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.315   1.968  -1.218  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.424   0.425  -2.105  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.820   0.900  -2.345  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.924   1.948  -0.917  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.792  -0.961  -2.403  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.660  -2.010  -1.550  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.368  -1.927  -1.044  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5   22
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8   22   30
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11   11   34
CONECT   11   12   17
CONECT   12   13   35   36
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   19
CONECT   18   43   44   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23
CONECT   23   51   52   53
END

HMDB0303027
     RDKit          3D
3beta-Hydroxypregna-5,16-dien-20-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.8076    1.4922   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    1.2219   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.8010   -1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.2606   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.4288    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.3039    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.4206    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2176   -0.9292    0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4577   -1.5141    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.9193    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.2230    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3383    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.6728    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6412   -0.3874    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.0441   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.3173   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.0063   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959   -1.1240   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.2772    0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0393    0.8910   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    0.9575   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.1303   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -1.3449   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.0005   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280    0.4985    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    2.0771    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.3607    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -2.2555    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.3454    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.5120    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7038   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -1.3882    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.6260    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -1.0722    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4599    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2298    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.5525    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.1875    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.2036   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    1.9247   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.5936   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0671    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5000   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.7446   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.9511   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.0384    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.9680   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.4249   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9000   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    1.9477   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.9612   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.0100   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -1.9273   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  6
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-3-Hydroxypregna-5,16-dien-20-one	ChEBI
16-Dehydropregnenolone	ChEBI
5,16-Pregnadien-3beta-ol-20-one	ChEBI
Delta(16)-Pregnenolone	ChEBI
(3b)-3-Hydroxypregna-5,16-dien-20-one	Generator
(3Β)-3-hydroxypregna-5,16-dien-20-one	Generator
5,16-Pregnadien-3b-ol-20-one	Generator
5,16-Pregnadien-3β-ol-20-one	Generator
Δ(16)-pregnenolone	Generator
3b-Hydroxypregna-5,16-dien-20-one	Generator
3Β-hydroxypregna-5,16-dien-20-one	Generator

Chemical Formula

C₂₁H₃₀O₂

Average Molecular Weight

314.469

Monoisotopic Molecular Weight

314.224580206

IUPAC Name

1-[(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]ethan-1-one

Traditional Name

16-dehydropregnenolone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

InChI Key

YLFRRPUBVUAHSR-RRPFGEQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Ketone
Secondary alcohol
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:27486 )
enone (CHEBI:27486 )
20-oxo steroid (CHEBI:27486 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030164 )

Ontology

Not Available

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.32	ALOGPS
logP	3.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.63 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	180.876	32859911
AllCCS	[M+H-H2O]+	177.954	32859911
AllCCS	[M+Na]+	184.354	32859911
AllCCS	[M+NH4]+	183.578	32859911
AllCCS	[M-H]-	186.478	32859911
AllCCS	[M+Na-2H]-	186.818	32859911
AllCCS	[M+HCOO]-	187.335	32859911
DeepCCS	[M-2H]-	210.721	30932474
DeepCCS	[M+Na]+	185.431	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Hydroxypregna-5,16-dien-20-one,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2817.4	Semi standard non polar	33892256
3beta-Hydroxypregna-5,16-dien-20-one,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2740.1	Standard non polar	33892256
3beta-Hydroxypregna-5,16-dien-20-one,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3231.1	Standard polar	33892256
3beta-Hydroxypregna-5,16-dien-20-one,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3358.7	Semi standard non polar	33892256
3beta-Hydroxypregna-5,16-dien-20-one,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3215.0	Standard non polar	33892256
3beta-Hydroxypregna-5,16-dien-20-one,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3453.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 10V, Positive-QTOF	splash10-00kb-0094000000-a802bbd09042e6887ee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 20V, Positive-QTOF	splash10-05mk-0391000000-46b5f5ba2e384fa7bd23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 40V, Positive-QTOF	splash10-0f79-1290000000-d05ae826c4b5b58ed319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 10V, Negative-QTOF	splash10-03di-0039000000-2514dbdc7be43b65c3c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 20V, Negative-QTOF	splash10-03k9-0095000000-ac50f6ae62c514054513	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 40V, Negative-QTOF	splash10-0l02-0090000000-2d85525f26e444fe14ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 10V, Positive-QTOF	splash10-014i-0059000000-f08c99b3e1c31a7c0b11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 20V, Positive-QTOF	splash10-00kb-0893000000-ac109b609b645e49b175	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 40V, Positive-QTOF	splash10-0a4l-1930000000-2bc04107938e3148895d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 10V, Negative-QTOF	splash10-03di-0009000000-2514638890974c4f71f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 20V, Negative-QTOF	splash10-03di-0039000000-5d0154c531c5a9fc8805	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxypregna-5,16-dien-20-one 40V, Negative-QTOF	splash10-03fs-0093000000-0dc1f95121fe07af0e0f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007344

KNApSAcK ID

Not Available

Chemspider ID

83836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27486

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3beta-Hydroxypregna-5,16-dien-20-one (HMDB0303027)

MOL for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

3D MOL for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

3D SDF for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

3D-SDF for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

PDB for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

3D PDB for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

SMILES for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

INCHI for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

Structure for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

3D Structure for HMDB0303027 (3beta-Hydroxypregna-5,16-dien-20-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra