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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:08:06 UTC

Update Date

2021-09-24 08:08:06 UTC

HMDB ID

HMDB0304221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-beta-pregnan-3,20 dione

Description

(5beta)-pregnane-3,20-dione, also known as 3,20-pregnanedione or 5beta-dihydroprogesterone, belongs to gluco/mineralocorticoids, progestogins and derivatives class of compounds. Those are steroids with a structure based on a hydroxylated prostane moiety. Thus, (5beta)-pregnane-3,20-dione is considered to be a steroid lipid molecule (5beta)-pregnane-3,20-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (5beta)-pregnane-3,20-dione can be found in a number of food items such as opium poppy, walnut, rowal, and italian sweet red pepper, which makes (5beta)-pregnane-3,20-dione a potential biomarker for the consumption of these food products.

Structure

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

CI2
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
   -3.1808   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0865    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0598    0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3401    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4962    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1234   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3113   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END

HMDB0304221
     RDKit          3D
5-beta-pregnan-3,20 dione
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.8610   -0.6086   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.7909   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.6517   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.0190    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4934    1.5094    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    2.0472    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8394    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1690    0.8741    0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8735    1.9715    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.5990    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.7895   -0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3135    0.8148   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1778    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1811    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.1301    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -1.6148    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.5766   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2350   -1.0186   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.4681    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0042   -1.6225   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.5633    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.2554   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0464   -0.1103   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.1324   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -1.5804   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3969    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -0.1800    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.7657   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.9745    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    2.6060   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.7514    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.5876    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.0999   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.9252    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.1741    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    1.0300    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    2.5309    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.3394   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.8248    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    0.6795   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -2.0217    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.7440    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.1203    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -2.4713    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.8575   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3844   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -2.0983   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.5240    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -1.7299   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5454    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.4372   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -1.6218    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.2728   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.4698   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -1.1450   -2.1168 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

CI2
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
   -3.1808   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0865    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0598    0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3401    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4962    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1234   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3113   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304221

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
XMRPGKVKISIQBV-XWOJZHJZSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74451451251674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.343395658319462

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053949180108259

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.87859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5β)-pregnane-3,20-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304221
     RDKit          3D
5-beta-pregnan-3,20 dione
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.8610   -0.6086   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.7909   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.6517   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.0190    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4934    1.5094    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    2.0472    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8394    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1690    0.8741    0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8735    1.9715    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.5990    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.7895   -0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3135    0.8148   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1778    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1811    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.1301    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -1.6148    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.5766   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2350   -1.0186   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.4681    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0042   -1.6225   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.5633    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.2554   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0464   -0.1103   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.1324   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -1.5804   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3969    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -0.1800    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.7657   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.9745    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    2.6060   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.7514    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.5876    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.0999   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.9252    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.1741    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    1.0300    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    2.5309    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.3394   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.8248    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    0.6795   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -2.0217    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.7440    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.1203    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -2.4713    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.8575   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3844   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -2.0983   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.5240    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -1.7299   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5454    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.4372   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -1.6218    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.2728   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.4698   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -1.1450   -2.1168 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CI2                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.937  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.412  -1.750   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.832  -3.177   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.467  -0.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.895   0.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.620   1.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.404   0.864   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.112   1.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.635   2.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.151   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.143   1.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.660   1.948   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.652   0.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.168   1.042   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.129  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.613  -0.949   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.620   0.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.097  -1.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.104  -0.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.581  -1.491   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.935  -1.762   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.928  -0.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.599  -1.970   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.537  -0.329   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.143   1.922   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.591   1.968   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.514   2.702   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.807  -0.876   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22   24                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22   25                                             
CONECT    8    7    9   19   26                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   27                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   11   16   18   19                                             
CONECT   18   17                                                            
CONECT   19    8   17   20   28                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4    7   21   23                                             
CONECT   23   22                                                            
CONECT   24    4                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27   11                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0304221
HETATM    1  C1  UNL     1       5.861  -0.609  -0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.377  -0.791  -0.365  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.983  -1.652  -1.131  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.393   0.019   0.352  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.493   1.509   0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.061   2.047   0.217  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.237   0.839   0.510  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.169   0.874   0.038  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.874   1.972   0.819  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.296   1.599   1.167  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.828   0.790  -0.018  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.313   0.815  -0.111  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.970  -0.178   0.767  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.178  -0.181   0.854  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.109  -1.130   1.505  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.945  -1.615   0.717  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.219  -0.577  -0.059  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.235  -1.019  -1.530  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.796  -0.468   0.431  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.004  -1.623  -0.103  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.448  -1.563   0.251  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.005  -0.255  -0.195  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.046  -0.110  -1.676  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.262   0.132  -0.892  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.347  -1.580  -0.423  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.094  -0.397   0.873  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.464  -0.180   1.438  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.850   1.766  -0.902  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.161   1.974   0.847  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.758   2.606  -0.674  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.052   2.751   1.073  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.237   0.588   1.586  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.331   1.100  -1.015  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.896   2.925   0.253  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.340   2.174   1.789  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.273   1.030   2.093  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.891   2.531   1.226  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.434   1.339  -0.924  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.662   1.825   0.198  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.620   0.680  -1.185  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.765  -2.022   1.736  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.829  -0.744   2.528  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.243  -2.120   1.444  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.310  -2.471   0.076  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.302  -0.858  -1.862  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.610  -0.384  -2.158  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.049  -2.098  -1.617  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.809  -0.524   1.530  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.078  -1.730  -1.204  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.423  -2.545   0.340  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.946  -2.437  -0.224  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.530  -1.622   1.366  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.030   0.273  -2.021  1.00  0.00           H  
HETATM   54  H31 UNL     1       1.231   0.470  -2.127  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.935  -1.145  -2.117  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   22   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   22   32
CONECT    8    9   19   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   17   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23
CONECT   23   53   54   55
END

HMDB0304221
     RDKit          3D
5-beta-pregnan-3,20 dione
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.8610   -0.6086   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.7909   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.6517   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.0190    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4934    1.5094    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    2.0472    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.8394    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1690    0.8741    0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8735    1.9715    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.5990    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.7895   -0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3135    0.8148   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -0.1778    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1811    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.1301    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -1.6148    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.5766   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2350   -1.0186   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.4681    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0042   -1.6225   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.5633    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.2554   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0464   -0.1103   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.1324   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -1.5804   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.3969    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -0.1800    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.7657   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.9745    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    2.6060   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.7514    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.5876    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.0999   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.9252    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.1741    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    1.0300    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    2.5309    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.3394   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.8248    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    0.6795   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -2.0217    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.7440    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.1203    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -2.4713    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.8575   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.3844   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -2.0983   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.5240    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -1.7299   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5454    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.4372   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -1.6218    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.2728   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.4698   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -1.1450   -2.1168 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5BETA)-PREGNANE-3,20-dione	ChEBI
3,20-Pregnanedione	ChEBI
5beta-Dihydroprogesterone	ChEBI
5beta-Pregnan-3,20-dione	ChEBI
(5b)-PREGNANE-3,20-dione	Generator
(5Β)-pregnane-3,20-dione	Generator
5b-Dihydroprogesterone	Generator
5Β-dihydroprogesterone	Generator
5b-Pregnan-3,20-dione	Generator
5Β-pregnan-3,20-dione	Generator
5-b-Pregnan-3,20 dione	Generator
5-Β-pregnan-3,20 dione	Generator

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

IUPAC Name

(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Traditional Name

(5β)-pregnane-3,20-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

InChI Key

XMRPGKVKISIQBV-XWOJZHJZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-5-beta-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:30154 )
20-oxo steroid (CHEBI:30154 )
C21-steroid (CHEBI:30154 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030146 )

Ontology

Not Available

Not Available

Not Available

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	4.06	ALOGPS
logP	4.19	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.34	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.88 m³·mol⁻¹	ChemAxon
Polarizability	37.74 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]+	181.146	32859911
AllCCS	[M+H-H2O]+	178.339	32859911
AllCCS	[M+Na]+	184.485	32859911
AllCCS	[M+NH4]+	183.741	32859911
AllCCS	[M-H]-	187.262	32859911
AllCCS	[M+Na-2H]-	187.687	32859911
AllCCS	[M+HCOO]-	188.299	32859911
DeepCCS	[M-2H]-	207.256	30932474
DeepCCS	[M+Na]+	181.631	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.3835 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2835.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	563.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	237.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	748.4 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	817.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1525.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	509.3 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	1626.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	296.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	510.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-beta-pregnan-3,20 dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2796.2	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2729.1	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3108.6	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2781.6	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2657.1	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3124.2	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2764.7	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2674.8	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3122.0	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2782.9	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2733.5	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3215.6	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2823.8	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2766.4	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3149.9	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2831.2	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2790.0	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3148.7	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2794.2	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2757.4	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3243.6	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2776.7	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2781.7	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3241.1	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3039.3	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2980.0	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3265.1	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3020.9	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2854.7	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3268.1	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2994.9	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2886.4	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3267.2	Standard polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3040.0	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2996.7	Standard non polar	33892256
5-beta-pregnan-3,20 dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3354.2	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3305.5	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3131.9	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3382.1	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3306.9	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3197.3	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3384.6	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3301.1	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3123.7	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3448.0	Standard polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3265.9	Semi standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3187.1	Standard non polar	33892256
5-beta-pregnan-3,20 dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3449.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5-beta-pregnan-3,20 dione GC-MS (Non-derivatized)	splash10-0kkc-7920000000-b2f5e9cd5c5f21cf2c3e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 10V, Positive-QTOF	splash10-014i-0259000000-c2d751219b7bd83c50f5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 20V, Positive-QTOF	splash10-05ot-0492000000-6952daff63896df17039	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 40V, Positive-QTOF	splash10-052f-2390000000-3a3d590dd4e3e70e717b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 10V, Negative-QTOF	splash10-014i-0019000000-154e3b1bd00054948dbc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 20V, Negative-QTOF	splash10-014i-0049000000-d7397d0cc04aa171ef93	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 40V, Negative-QTOF	splash10-006t-2090000000-fef94b1e76f86c22183c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 10V, Positive-QTOF	splash10-014j-0069000000-9a5dc6a8c96deb8fb292	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 20V, Positive-QTOF	splash10-009t-1491000000-c085f98672eb15cc3dbb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 40V, Positive-QTOF	splash10-0006-9710000000-1235b6cf9eb7965603a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 10V, Negative-QTOF	splash10-014i-0009000000-be6e06313d0abca8e664	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 20V, Negative-QTOF	splash10-014i-0029000000-9ca213f70ddd56044add	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-beta-pregnan-3,20 dione 40V, Negative-QTOF	splash10-000j-0091000000-20393648742744408be0	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

DB07557

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030586

KNApSAcK ID

Not Available

Chemspider ID

83723

KEGG Compound ID

C05479

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92745

PDB ID

Not Available

ChEBI ID

30154

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 5-beta-pregnan-3,20 dione (HMDB0304221)

MOL for HMDB0304221 (5-beta-pregnan-3,20 dione)

3D MOL for HMDB0304221 (5-beta-pregnan-3,20 dione)

3D SDF for HMDB0304221 (5-beta-pregnan-3,20 dione)

3D-SDF for HMDB0304221 (5-beta-pregnan-3,20 dione)

PDB for HMDB0304221 (5-beta-pregnan-3,20 dione)

3D PDB for HMDB0304221 (5-beta-pregnan-3,20 dione)

SMILES for HMDB0304221 (5-beta-pregnan-3,20 dione)

INCHI for HMDB0304221 (5-beta-pregnan-3,20 dione)

Structure for HMDB0304221 (5-beta-pregnan-3,20 dione)

3D Structure for HMDB0304221 (5-beta-pregnan-3,20 dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra