MiMeDB: Showing metabocard for Progesterone (MMDBc0047934)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:16:36 UTC

Update Date

2024-04-30 20:32:55 UTC

Metabolite ID

MMDBc0047934

Metabolite Identification

Common Name

Progesterone

Description

The major progestational steroid that is secreted primarily by the corpus luteum and the placenta. Progesterone acts on the uterus, the mammary glands and the brain. It is required in embryo implantation, pregnancy maintenance, and the development of mammary tissue for milk production. Progesterone, converted from pregnenolone, also serves as an intermediate in the biosynthesis of gonadal steroid hormones and adrenal corticosteroids. Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine smooth muscle. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. Progesterone is found to be associated with pregnene hydroxylation deficiency, which is an inborn error of metabolism.

Structure

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


  Mrv1652311141920232D          

 26 29  0  0  1  0            999 V2000
    0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    1.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4686    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 21  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  6  0  0  0
 21 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  2  0  0  0  0
  7 17  1  1  0  0  0
 22 18  1  1  0  0  0
 23 24  1  1  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

HMDB0001830
     RDKit          3D
Progesterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.6597   -0.1796   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.2220   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.1763   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.5369   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4757   -0.5295    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.5638    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.8017    0.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2467   -0.3925    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9202   -1.5225    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.2959    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.5546    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.7054    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -0.0335   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -0.2253   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.9202   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.5509   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3534    0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1855    1.6834    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2871   -0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2825    0.4179   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -0.1741   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.0417   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8523    1.4962    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -0.6194   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    0.7259   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405   -0.9227   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -1.6196   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.3807    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -1.4228    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -1.3085    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.4827    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.8660    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.5201    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.6513    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.4352    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.3067    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.8457    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -1.3715    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.9720   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.8495   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.3979   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -0.3909   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.5508    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.1631    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3837    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.3353   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.2800   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.5045   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -1.2445   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    0.3585   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.1753   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.7405    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.7951    0.4782 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 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  6
 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


  Mrv1652311141920232D          

 26 29  0  0  1  0            999 V2000
    0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    1.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4686    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 21  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  6  0  0  0
 21 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  2  0  0  0  0
  7 17  1  1  0  0  0
 22 18  1  1  0  0  0
 23 24  1  1  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047934

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=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/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
RJKFOVLPORLFTN-LEKSSAKUSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.255973123562505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.148604400666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.56485432524616

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.916312523139567

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816188745344462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.7053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001830
     RDKit          3D
Progesterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.6597   -0.1796   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.2220   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.1763   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.5369   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4757   -0.5295    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.5638    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.8017    0.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2467   -0.3925    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9202   -1.5225    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.2959    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.5546    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.7054    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -0.0335   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -0.2253   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.9202   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.5509   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3534    0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1855    1.6834    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2871   -0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2825    0.4179   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -0.1741   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.0417   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8523    1.4962    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -0.6194   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    0.7259   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405   -0.9227   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -1.6196   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.3807    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -1.4228    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -1.3085    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.4827    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.8660    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.5201    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.6513    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.4352    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.3067    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.8457    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -1.3715    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.9720   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.8495   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.3979   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -0.3909   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.5508    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.1631    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3837    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.3353   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.2800   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.5045   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -1.2445   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    0.3585   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.1753   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.7405    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.7951    0.4782 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 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  6
 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                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.578   4.625   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
CONECT    1   12    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3   14                                                       
CONECT    5   14    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    9   17                                             
CONECT    8   16   22                                                       
CONECT    9   12    7   16   10                                             
CONECT   10    9                                                            
CONECT   11   21                                                            
CONECT   12    1    9   21   13                                             
CONECT   13   12                                                            
CONECT   14    4    5   15                                                  
CONECT   15   14                                                            
CONECT   16    9    8                                                       
CONECT   17    7                                                            
CONECT   18   22                                                            
CONECT   19   20   23                                                       
CONECT   20   19   21                                                       
CONECT   21   12   11   20   22                                             
CONECT   22    8   18   21   23                                             
CONECT   23   24   19   22                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0001830
HETATM    1  C1  UNL     1       5.660  -0.180  -0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.233   0.222  -0.960  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.934   1.176  -1.627  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.211  -0.537  -0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.476  -0.530   1.271  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.098  -0.564   1.921  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.158  -0.802   0.785  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.247  -0.393   1.019  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.920  -1.522   1.811  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.374  -1.296   2.009  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.050  -0.555   0.936  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.346  -0.705   0.791  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.136  -0.033  -0.227  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.373  -0.225  -0.359  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.482   0.920  -1.158  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.025   0.551  -1.300  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.333   0.353   0.015  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.185   1.683   0.726  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.993  -0.287  -0.269  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.282   0.418  -1.365  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.100  -0.174  -1.562  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.844   0.042  -0.300  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.852   1.496   0.074  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.019  -0.619  -1.844  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.231   0.726  -0.589  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.841  -0.923  -0.067  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.181  -1.620  -0.520  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.037   0.381   1.533  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.016  -1.423   1.595  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.034  -1.308   2.729  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.911   0.483   2.300  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.249  -1.866   0.488  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.309   0.520   1.647  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.385  -1.651   2.764  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.785  -2.435   1.180  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.872  -2.307   2.066  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.574  -0.846   3.025  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.881  -1.371   1.464  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.581   1.972  -0.839  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.934   0.850  -2.175  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.525   1.398  -1.814  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.930  -0.391  -1.893  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.314   1.551   1.840  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.214   2.163   0.557  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.989   2.384   0.417  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.216  -1.335  -0.607  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.861   0.280  -2.300  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.214   1.504  -1.094  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.951  -1.244  -1.798  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.615   0.358  -2.410  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.688   2.175  -0.792  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.128   1.740   0.871  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.864   1.795   0.478  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   12   17
CONECT   12   13   38
CONECT   13   14   14   15
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

HMDB0001830
     RDKit          3D
Progesterone
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.6597   -0.1796   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.2220   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.1763   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.5369   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4757   -0.5295    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.5638    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.8017    0.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2467   -0.3925    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9202   -1.5225    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.2959    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.5546    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.7054    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -0.0335   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -0.2253   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.9202   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.5509   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3534    0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1855    1.6834    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.2871   -0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2825    0.4179   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -0.1741   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.0417   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8523    1.4962    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -0.6194   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    0.7259   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405   -0.9227   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -1.6196   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.3807    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -1.4228    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -1.3085    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.4827    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.8660    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.5201    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.6513    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.4352    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -2.3067    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.8457    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -1.3715    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.9720   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.8495   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.3979   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -0.3909   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.5508    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.1631    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3837    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.3353   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.2800   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.5045   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -1.2445   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    0.3585   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.1753   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.7405    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.7951    0.4782 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 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  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 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  6
 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

Synonyms

Value	Source
(S)-4-Pregnene-3,20-dione	ChEBI
(S)-Pregn-4-en-3,20-dione	ChEBI
(S)-Progesterone	ChEBI
17alpha-Progesterone	ChEBI
4-Pregnene-3,20-dione	ChEBI
Agolutin	ChEBI
Akrolutin	ChEBI
Corpus luteum hormone	ChEBI
Crinone	ChEBI
Delta(4)-Pregnene-3,20-dione	ChEBI
Gelbkoerperhormon	ChEBI
Luteohormone	ChEBI
Progesteron	ChEBI
Prometrium	Kegg
17a-Progesterone	Generator
17Α-progesterone	Generator
Δ(4)-pregnene-3,20-dione	Generator
3,20-Pregnene-4	HMDB
4-Pregnen-3,20-dione	HMDB
beta-Progesterone	HMDB
Bio-luton	HMDB
CIDR	HMDB
Colprosterone	HMDB
Corlutin	HMDB
Corlutina	HMDB
Corluvite	HMDB
Corporin	HMDB
Crinone progesterone gel	HMDB
Curretab	HMDB
Cyclogest	HMDB
Cyclogesterin	HMDB
D4-Pregnene-3,20-dione	HMDB
Delalutin	HMDB
Duraprogen	HMDB
Estima	HMDB
Flavolutan	HMDB
Fologenon	HMDB
Gesterol	HMDB
Gesterol 100	HMDB
Gesterol 50	HMDB
Gestiron	HMDB
Gestone	HMDB
Gestormone	HMDB
Gestron	HMDB
Glanducorpin	HMDB
Gynlutin	HMDB
Gynoluton	HMDB
Gynolutone	HMDB
Hormoflaveine	HMDB
Hormoluton	HMDB
Hydroxyprogesterone caproate	HMDB
Hydroxyprogesterone caproic acid	HMDB
Lingusorbs	HMDB
Lipo-lutin	HMDB
Lucorteum	HMDB
Lucorteum sol	HMDB
Lugesteron	HMDB
Luteal hormone	HMDB
Luteocrin normale	HMDB
Luteodyn	HMDB
Luteogan	HMDB
Luteol	HMDB
Luteopur	HMDB
Luteosan	HMDB
Luteostab	HMDB
Luteovis	HMDB
Luteum	HMDB
Lutex	HMDB
Lutidon	HMDB
Lutociclina	HMDB
Lutocuclin m	HMDB
Lutocyclin	HMDB
Lutocyclin m	HMDB
Lutocylin	HMDB
Lutocylol	HMDB
Lutoform	HMDB
Lutogyl	HMDB
Lutren	HMDB
Lutromone	HMDB
Membrettes	HMDB
Methylpregnone	HMDB
MPA	HMDB
Nalutron	HMDB
Percutacrine	HMDB
Percutacrine luteinique	HMDB
Piaponon	HMDB
Pranone	HMDB
Pregn-4-en-3,20-dione	HMDB
Pregn-4-ene-3,20-dione	HMDB
Pregnene-3,20-dione	HMDB
Pregnenedione	HMDB
Primolut	HMDB
Prochieve	HMDB
Progeffik	HMDB
Progekan	HMDB
Progestan	HMDB
Progestasert	HMDB
Progesterol	HMDB
Progesteronum	HMDB
Progestin	HMDB
Progestogel	HMDB
Progestol	HMDB
Progeston	HMDB
Progestone	HMDB
Progestosol	HMDB
Progestron	HMDB
Progestronol	HMDB
Projestaject	HMDB
Prolets	HMDB
Prolidon	HMDB
Prolutin	HMDB
Proluton	HMDB
Prolutone	HMDB
Prontogest	HMDB
Protormone	HMDB
Syngesterone	HMDB
Syngestrets	HMDB
Synovex S	HMDB
Syntolutan	HMDB
Utrogest	HMDB
Utrogestan	HMDB
Vitarrine	HMDB
Progesterone, (13 alpha,17 alpha)-(+-)-isomer	HMDB
Progesterone, (17 alpha)-isomer	HMDB
Progesterone, (9 beta,10 alpha)-isomer	HMDB

Molecular Formula

C₂₁H₃₀O₂

Average Mass

314.4617

Monoisotopic Mass

314.224580204

IUPAC Name

(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

57-83-0

SMILES

[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=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/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

RJKFOVLPORLFTN-LEKSSAKUSA-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
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
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 Delta(4)-steroid (CHEBI:17026 )
20-oxo steroid (CHEBI:17026 )
C21-steroid hormone (CHEBI:17026 )
Pregnane and derivatives [Fig] (C00410 )
Progestagens (C00410 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030159 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	3.58	ALOGPS
logP	4.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-4.8	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	92.71 m³·mol⁻¹	ChemAxon
Polarizability	37.26 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fbc-5910000000-422e38df6de7e8b0a4b7	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fbc-5910000000-385f45345742235da8e0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-024l-6923000000-639c7405f69825de7f90	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0229-2941000000-1e075d8489b79cf4e34a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0229-3963000000-f35e3d9faf6b2ee87465	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fbc-5910000000-422e38df6de7e8b0a4b7	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fbc-5910000000-385f45345742235da8e0	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f6x-2910000000-1baafb91a3e0b988caa7	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-1590000000-3ebb52b90c541e38c0b4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-1009000000-0f8b7c3e6c2265c3889f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-052b-8900000000-0b0167121b798e7e7534	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-052b-9400000000-881510cbcecd9cb61f4f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positive	splash10-024l-6923000000-639c7405f69825de7f90	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-52) , Positive	splash10-0229-2941000000-1e075d8489b79cf4e34a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0950000000-ca28d8dfdf780c201716	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000i-1900000000-857f6720dd17fb2547d1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-3930000000-fda87095285a83b85ad5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kb-7955000000-a22f06eac940cd4f753d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0139000000-6b47f75a44df3e20fa3b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0aba-0950000000-b26d04d179294aa67cc7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0aba-0920000000-d0a3365efe1f8a589564	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05aj-0910000000-61d7a07e6be85600e1f1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0009000000-67c6f0147801f0ece957	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-05mk-8956000000-aa5fe992c41261b62fbf	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-052b-6910000000-5e26497eb2d0150a30ac	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4j-8900000000-7ca6fd15f0ccc18bfa31	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-052b-9700000000-523fe1ad11bfcbb46f85	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-054k-9400000000-e3d581bd8685e1d3f35d	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0269000000-9aa25f8d44bc44ee4d4c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06dj-0491000000-c312ac322a549be24fac	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-2290000000-859101eb546be9ddc938	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-e021f799bd2d232a0592	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0049000000-55066424591bf87a4a49	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1090000000-e9387b8ab692f5ef9083	2017-07-26	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-7931000000-f6ad83adccd7e016fa29	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Adipose Tissue
Blood
Cerebrospinal Fluid (CSF)
Feces
Fibroblasts
Neuron
Ovary
Placenta
Platelet
Prostate
Testis
Urine

Tissue Locations

Adipose Tissue
Fibroblasts
Neuron
Ovary
Placenta
Platelet
Prostate
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192107	Cytochrome P450 11B1, mitochondrial	Unknown	P15538	Homo sapiens
MMDBp0192197	3-oxo-5-beta-steroid 4-dehydrogenase	Enzyme	P51857	Homo sapiens
MMDBp0192362	Cholesterol side-chain cleavage enzyme, mitochondrial	Unknown	P05108	Homo sapiens
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192647	Cytochrome P450 2C9	Unknown	P11712	Homo sapiens
MMDBp0192649	Cytochrome P450 2C19	Unknown	P33261	Homo sapiens
MMDBp0192653	Steroid 17-alpha-hydroxylase/17,20 lyase	Unknown	P05093	Homo sapiens
MMDBp0193102	Cytochrome P450 1B1	Unknown	Q16678	Homo sapiens
MMDBp0193103	Cytochrome P450 2D6	Unknown	P10635	Homo sapiens
MMDBp0193109	Cytochrome P450 3A5	Unknown	P20815	Homo sapiens
MMDBp0193110	Cytochrome P450 1A1	Unknown	P04798	Homo sapiens
MMDBp0193112	Cytochrome P450 3A7	Unknown	P24462	Homo sapiens
MMDBp0193115	Cytochrome P450 1A2	Unknown	P05177	Homo sapiens
MMDBp0193117	Cytochrome P450 2C8	Unknown	P10632	Homo sapiens
MMDBp0193122	Cytochrome P450 2A6	Unknown	P11509	Homo sapiens
MMDBp0193199	Progesterone receptor	Enzyme	P06401	Homo sapiens
MMDBp0193272	Centromere protein R	Enzyme	Q13352	Homo sapiens
MMDBp0193300	Multidrug resistance-associated protein 1	Transporter	P33527	Homo sapiens
MMDBp0193400	Bile salt export pump	Transporter	O95342	Homo sapiens
MMDBp0193411	Estrogen receptor	Enzyme	P03372	Homo sapiens
MMDBp0193419	Multidrug resistance protein 1	Transporter	P08183	Homo sapiens
MMDBp0193577	Sodium/bile acid cotransporter	Transporter	Q14973	Homo sapiens
MMDBp0193588	Solute carrier family 22 member 1	Transporter	O15245	Homo sapiens
MMDBp0193619	Mineralocorticoid receptor	Unknown	P08235	Homo sapiens
MMDBp0193966	Solute carrier family 22 member 2	Transporter	O15244	Homo sapiens
MMDBp0193967	Solute carrier family 22 member 3	Transporter	O75751	Homo sapiens
MMDBp0193970	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1	Unknown	P14060	Homo sapiens
MMDBp0193971	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2	Unknown	P26439	Homo sapiens
MMDBp0193997	Cytochrome P450 11B2, mitochondrial	Unknown	P19099	Homo sapiens
MMDBp0194155	Cytochrome P450 21-hydroxylase	Enzyme	Q16874	Homo sapiens
MMDBp0195431	Membrane-associated progesterone receptor component 1	Unknown	O00264	Homo sapiens
MMDBp0195432	Membrane-associated progesterone receptor component 2	Unknown	O15173	Homo sapiens
MMDBp0195936	Cytochrome P450, family 21, subfamily A, polypeptide 2	Enzyme	Q08AG9	Homo sapiens
MMDBp0196261	Peptidyl-prolyl cis-trans isomerase FKBP5	Enzyme	Q13451	Homo sapiens
MMDBp0196262	Prostaglandin E synthase 3	Enzyme	Q15185	Homo sapiens
MMDBp0196446	Progesterone receptor	Unknown	Q6TZ08	Homo sapiens
MMDBp0196723	Steroid 21-hydroxylase	Unknown	P08686

Human Pathways

Pathways

Name	SMPDB/PathBank
Aldosterone from Steroidogenesis

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000258	Hydrogen Ion	20a-Dihydroprogesterone	Aldo-keto reductase family 1, member c1	Aldo-Keto Reductase Family 1, Member C1 (Chlordecone Reductase	VMH	8486699
MMDBr0001476	NAD	Hydrogen Ion	Not Available	3 Beta-Hydroxysteroid Dehydrogenase/Delta 5->4-Isomerase Type I	VMH	16023337
MMDBr0001477	NAD	Hydrogen Ion	Hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 2	3 Beta-Hydroxysteroid Dehydrogenase/Delta 5->4-Isomerase Type I	VMH	16023337
MMDBr0001846	Hydrogen Ion	17-Hydroxyprogesterone	Cytochrome p450, family 17, subfamily a, polypeptide 1	Cytochrome P450 17A1	VMH	7893148
MMDBr0001849	Hydrogen Ion	Deoxycorticosterone	Cytochrome p450, family 21, subfamily a, polypeptide 2	Steroid 21-Hydroxylase	VMH	16541276 18381579 18381580
MMDBr0001993	Progesterone	Progesterone	Not Available	Progesterone Transport	VMH	30371894
MMDBr0009623	pregn-5-ene-3,20-dione	Progesterone	Hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 1	Steroid Delta-Isomerase	VMH	30371894
MMDBr0009624	Hydrogen Ion	17-Hydroxyprogesterone	Cytochrome p450, family 17, subfamily a, polypeptide 1	Steroid 17Alpha-Monooxygenase	VMH	30371894
MMDBr0009632	Hydrogen Ion	Water	Cytochrome p450, family 11, subfamily b, polypeptide 1	Progesterone, Reduced Ferredoxin:Oxygen Oxidoreductase (11-Hydroxylating)	VMH; KEGG	30371894
MMDBr0009634	5a-Pregnane-3,20-dione	Hydrogen Ion	Not Available	Transferred to 1.3.1.30 And 1.3.1.22	VMH	30371894
MMDBr0009635	Hydrogen Ion	Deoxycorticosterone	Cytochrome p450, family 21, subfamily a, polypeptide 2	Steroid 21-Monooxygenase	VMH	30371894
MMDBr0015949	pregn-5-ene-3,20-dione	Progesterone	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	Dehydrogenation	RHEA	34755880
MMDBr0015950	pregn-5-ene-3,20-dione	Progesterone	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	Dehydrogenation	RHEA	34755880
MMDBr0016216	(20R)-20-hydroxypregn-4-en-3-one	Hydrogen Ion	3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0016217	(20R)-20-hydroxypregn-4-en-3-one	Hydrogen Ion	3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0016218	Hydrogen Ion	(20R)-20-hydroxypregn-4-en-3-one	3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0024819	Hydrogen Ion	Water	Cytochrome P450(MEG)	Hydroxylation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Alcoholism		Association	Human Blood	HMDB	16959481
Major depressive disorder		Association	Human Blood	HMDB	16959481

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	3	Human feces; Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Chondrus crispus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Laminaria	FooDB	31437929
Animal		Haliotis	FooDB	31437929
Animal		Strombidae	FooDB	31437929
Animal		Clupea harengus harengus	FooDB	31437929
Animal		Undaria pinnatifida	FooDB	31437929
Animal		Peprilus triacanthus	FooDB	31437929
Animal		Rhodophyta	FooDB	31437929
Animal		Myoxocephalus	FooDB	31437929
Animal		Eucheuma	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
Animal		Spirulina	FooDB	31437929
Animal		Lota lota	FooDB	31437929
Animal		Porphyra umbilicalis	FooDB	31437929
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant		Valerianella locusta	FooDB	31437929
Plant		Myrica rubra	FooDB	31437929
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant		Raphanus sativus	FooDB	31437929
Plant		Sisymbrium	FooDB	31437929
Plant		Vanilla	FooDB	31437929
Plant		Borago officinalis	FooDB	31437929
Plant		Hyssopus officinalis	FooDB	31437929
Plant		Carya	FooDB	31437929
Plant		Beta vulgaris ssp. cicla	FooDB	31437929
Plant		Manihot esculenta	FooDB	31437929
Plant		Physalis philadelphica var. immaculata	FooDB	31437929
Plant		Scorzonera hispanica	FooDB	31437929
Plant		Angelica keiskei	FooDB	31437929
Plant		Musa x paradisiaca	FooDB	31437929
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant		Rubus idaeus	FooDB	31437929
Plant		Ipomoea aquatica	FooDB	31437929
Plant		Cuminum cyminum	FooDB	31437929
Plant		Arachis hypogaea	FooDB	31437929
Plant		Rubus spectabilis	FooDB	31437929
Plant		Pyrus communis	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929
Plant		Allium sativum	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant		Sinapis alba	FooDB	31437929
Plant		Mentha spicata	FooDB	31437929
Plant		Cantharellus cibarius	FooDB	31437929
Plant		Apium graveolens var. secalinum	FooDB	31437929
Plant		Zingiber officinale	FooDB	31437929
Plant		Brassica ruvo	FooDB	31437929
Plant		Moringa oleifera	FooDB	31437929
Plant		Abelmoschus esculentus	FooDB	31437929
Plant		Morus nigra	FooDB	31437929
Plant		Helianthus annuus	FooDB	31437929
Plant		Pinus edulis	FooDB	31437929
Plant		Passiflora edulis	FooDB	31437929
Plant		Ribes nigrum	FooDB	31437929
Plant		Opuntia macrorhiza	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant		Sambucus nigra	FooDB	31437929
Plant		Cucurbita pepo var. clypeata	FooDB	31437929
Plant		Manilkara zapota	FooDB	31437929
Plant		Laurus nobilis	FooDB	31437929
Plant		Corylus	FooDB	31437929
Plant		Malus	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant		Juglans	FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Illicium verum	FooDB	31437929
Plant		Chamaemelum nobile	FooDB	31437929
Plant			FooDB	31437929
Plant		Melissa officinalis	FooDB	31437929
Plant		Vaccinium corymbosum	FooDB	31437929
Plant		Auricularia auricula-judae	FooDB	31437929
Plant		Attalea speciosa	FooDB	31437929
Plant		Hippophae rhamnoides	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant		Vigna radiata	FooDB	31437929
Plant		Juglans ailanthifolia	FooDB	31437929
Plant		Thymus vulgaris	FooDB	31437929
Plant		Carica papaya	FooDB	31437929
Plant		Polygonum alpinum	FooDB	31437929
Plant		Actinidia chinensis	FooDB	31437929
Plant		Brassica juncea	FooDB	31437929
Plant			FooDB	31437929
Plant		Pimenta dioica	FooDB	31437929
Plant		Pediomelum esculentum	FooDB	31437929
Plant		Auricularia polytricha	FooDB	31437929
Plant		Camellia oleifera	FooDB	31437929
Plant		Chrysanthemum coronarium	FooDB	31437929
Plant		Eleocharis dulcis	FooDB	31437929
Plant		Medicago sativa	FooDB	31437929
Plant		Vigna mungo	FooDB	31437929
Plant		Hibiscus sabdariffa	FooDB	31437929
Plant		Rubus arcticus	FooDB	31437929
Plant		Foeniculum vulgare	FooDB	31437929
Plant		Origanum majorana	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929
Plant		Armoracia rusticana	FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant		Brassica oleracea var. gongylodes	FooDB	31437929
Plant		Cajanus cajan	FooDB	31437929
Plant		Phoenix dactylifera	FooDB	31437929
Plant		Rumex articus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Vaccinium macrocarpon	FooDB	31437929
Plant		Benincasa hispida	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Canarium ovatum	FooDB	31437929
Plant		Ribes aureum var. villosum	FooDB	31437929
Plant		Rosmarinus officinalis	FooDB	31437929
Plant		Prunus cerasus	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant		Arctium lappa	FooDB	31437929
Plant			FooDB	31437929
Plant		Juglans cinerea	FooDB	31437929
Plant		Citrus x paradisi	FooDB	31437929
Plant		Ficus carica	FooDB	31437929
Plant		Artocarpus altilis	FooDB	31437929
Plant		Eruca vesicaria ssp. sativa	FooDB	31437929
Plant		Beta vulgaris var. rubra	FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant		Psidium cattleianum	FooDB	31437929
Plant		Vigna unguiculata	FooDB	31437929
Plant		Lentinus edodes	FooDB	31437929
Plant		Cyathea	FooDB	31437929
Plant		Metroxylon sagu	FooDB	31437929
Plant		Vitis rotundifolia	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Brosimum alicastrum	FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant		Castanea mollissima	FooDB	31437929
Plant		Morus	FooDB	31437929
Plant		Helianthus tuberosus	FooDB	31437929
Plant		Grifola frondosa	FooDB	31437929
Plant		Phytolacca americana	FooDB	31437929
Plant		Vitis labrusca	FooDB	31437929
Plant		Artemisia vulgaris	FooDB	31437929
Plant		Corylus avellana	FooDB	31437929
Plant		Tetragonia tetragonioides	FooDB	31437929
Plant		Juglans regia	FooDB	31437929
Plant		Cucumis metuliferus	FooDB	31437929
Plant		Nephelium lappaceum	FooDB	31437929
Plant		Myrica	FooDB	31437929
Plant		Castanea crenata	FooDB	31437929
Plant		Litchi chinensis	FooDB	31437929
Plant		Vaccinium angustifolium	FooDB	31437929
Plant			FooDB	31437929
Plant		Quercus	FooDB	31437929
Plant		Trigonella foenum-graecum	FooDB	31437929
Plant		Brassica oleracea var. sabauda	FooDB	31437929
Plant		Levisticum officinale	FooDB	31437929
Plant		Brassica napus	FooDB	31437929
Plant		Physalis	FooDB	31437929
Plant		Malpighia emarginata	FooDB	31437929
Plant		Citrus aurantiifolia	FooDB	31437929
Plant		Artemisia dracunculus	FooDB	31437929
Plant		Thelesperma	FooDB	31437929
Plant		Asparagus officinalis	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Pimpinella anisum	FooDB	31437929
Plant		Chamerion angustifolium	FooDB	31437929
Plant		Matricaria recutita	FooDB	31437929
Plant		Eragrostis tef	FooDB	31437929
Plant		Vaccinium elliottii	FooDB	31437929
Plant		Punica granatum	FooDB	31437929
Plant		Ziziphus zizyphus	FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant		Dimocarpus longan	FooDB	31437929
Plant		Salvia hispanica	FooDB	31437929
Plant		Vitellaria paradoxa	FooDB	31437929
Plant		Pangium edule	FooDB	31437929
Plant		Cynara cardunculus	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Gossypium	FooDB	31437929
Plant		Brassica oleracea var. viridis	FooDB	31437929
Plant		Agave	FooDB	31437929
Plant		Cucumis sativus	FooDB	31437929
Plant		Diospyros	FooDB	31437929
Plant		Hedysarum alpinum	FooDB	31437929
Plant		Vigna aconitifolia	FooDB	31437929
Plant		Amaranthus	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant		Beta vulgaris	FooDB	31437929
Plant		Mammea americana	FooDB	31437929
Plant		Annona squamosa	FooDB	31437929
Plant		Brassica alboglabra	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant		Carya illinoinensis	FooDB	31437929
Plant		Xanthosoma sagittifolium	FooDB	31437929
Plant		Basella alba	FooDB	31437929
Plant		Citrus latifolia	FooDB	31437929
Plant		Cinnamomum aromaticum	FooDB	31437929
Plant		Capsicum baccatum var. baccatum	FooDB	31437929
Plant		Ribes rubrum	FooDB	31437929
Plant		Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant		Byrsonima crassifolia	FooDB	31437929
Plant		Mentha arvensis	FooDB	31437929
Plant		Brassica rapa var. chinensis	FooDB	31437929
Plant		Portulaca oleracea	FooDB	31437929
Plant		Capsicum pubescens	FooDB	31437929
Plant		Pastinaca sativa	FooDB	31437929
Plant		Crateva religiosa	FooDB	31437929
Plant			FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant		Vitis aestivalis	FooDB	31437929
Plant		Cucurbita maxima	FooDB	31437929
Plant		Eugenia javanica	FooDB	31437929
Plant		Chenopodium album	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Psophocarpus tetragonolobus	FooDB	31437929
Plant		Vaccinium stamineum	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Sechium edule	FooDB	31437929
Plant		Lactuca sativa l. var. longifolia	FooDB	31437929
Plant		Grataegosorbus mitschurinii	FooDB	31437929
Plant		Diospyros virginiana	FooDB	31437929
Plant		Ananas comosus	FooDB	31437929
Plant		Origanum x majoricum	FooDB	31437929
Plant		Rubus x loganobaccus	FooDB	31437929
Plant		Taraxacum officinale	FooDB	31437929
Plant		Rubus chamaemorus	FooDB	31437929
Plant		Tragopogon porrifolius	FooDB	31437929
Plant		Elettaria cardamomum	FooDB	31437929
Plant		Curcuma longa	FooDB	31437929
Plant		Persea americana	FooDB	31437929
Plant		Rumex	FooDB	31437929
Plant		Allium ascalonicum	FooDB	31437929
Plant		Eugenia uniflora	FooDB	31437929
Plant		Citrullus lanatus var. fistulosus	FooDB	31437929
Plant		Amelanchier alnifolia	FooDB	31437929
Plant		Cinnamomum verum	FooDB	31437929
Plant		Chenopodium quinoa	FooDB	31437929
Plant		Annona reticulata	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant		Cucumis melo	FooDB	31437929
Plant		Sesbania bispinosa	FooDB	31437929
Plant		Juglans nigra	FooDB	31437929
Plant		Ocimum basilicum	FooDB	31437929
Plant		Ribes x nidigrolaria	FooDB	31437929
Plant		Garcinia mangostana	FooDB	31437929
Plant		Allium tuberosum	FooDB	31437929
Plant		Corchorus olitorius	FooDB	31437929
Plant		Dioscorea pentaphylla	FooDB	31437929
Plant		Mentha x piperita	FooDB	31437929
Plant		Lathyrus sativus	FooDB	31437929
Plant		Petasites japonicus	FooDB	31437929
Plant		Citrus limon	FooDB	31437929
Plant		Malus pumila	FooDB	31437929
Plant		Gaylussacia baccata	FooDB	31437929
Plant		Prunus tomentosa	FooDB	31437929
Plant		Tilia	FooDB	31437929
Plant		Maranta arundinacea	FooDB	31437929
Plant		Capsicum annuum var. annuum	FooDB	31437929
Plant		Macadamia	FooDB	31437929
Plant		Matteuccia struthiopteris	FooDB	31437929
Plant		Cucurbita moschata	FooDB	31437929
Plant		Sesamum orientale	FooDB	31437929
Plant		Citrus sinensis	FooDB	31437929
Plant		Apium graveolens var. rapaceum	FooDB	31437929
Plant		Papaver	FooDB	31437929
Plant		Vaccinium myrtilloides	FooDB	31437929
Plant		Rosa	FooDB	31437929
Plant		Brassica oleracea var. conica	FooDB	31437929
Plant		Nelumbo	FooDB	31437929
Plant		Annona cherimola	FooDB	31437929
Plant		Brassica rapa var. pekinensis	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant		Lippia graveolens	FooDB	31437929
Plant		Prunus	FooDB	31437929
Plant		Capparis spinosa	FooDB	31437929
Plant		Citrullus lanatus	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant		Vaccinium deliciosum	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant		Phaseolus lunatus	FooDB	31437929
Plant		Linum usitatissimum	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant		Artocarpus heterophyllus	FooDB	31437929
Plant		Citrus reticulata	FooDB	31437929
Plant		Prunus virginiana	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant		Carum carvi	FooDB	31437929
Plant		Macadamia tetraphylla	FooDB	31437929
Plant		Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant		Allium schoenoprasum	FooDB	31437929
Plant		Phyllostachys edulis	FooDB	31437929
Plant		Camellia sinensis	FooDB	31437929
Plant		Lagenaria siceraria	FooDB	31437929
Plant		Brassica rapa var. rapa	FooDB	31437929
Plant		Averrhoa carambola	FooDB	31437929
Plant		Satureja hortensis	FooDB	31437929
Plant		Carissa macrocarpa	FooDB	31437929
Plant		Coriandrum sativum	FooDB	31437929
Plant		Sorbus aucuparia	FooDB	31437929
Plant		Bertholletia excelsa	FooDB	31437929
Plant		Nelumbo nucifera	FooDB	31437929
Plant		Cymbopogon citratus	FooDB	31437929
Plant		Brassica oleracea var. costata	FooDB	31437929
Plant		Ceratonia siliqua	FooDB	31437929
Plant		Panax	FooDB	31437929
Plant		Anacardium occidentale	FooDB	31437929
Plant		Carthamus tinctorius	FooDB	31437929
Plant		Rubus occidentalis	FooDB	31437929
Plant		Luffa aegyptiaca	FooDB	31437929
Plant		Cicer arietinum	FooDB	31437929
Plant		Vigna umbellata	FooDB	31437929
Plant		Allium fistulosum	FooDB	31437929
Plant		Capsicum	FooDB	31437929
Plant		Vaccinium alaskaense	FooDB	31437929
Plant		Eriobotrya japonica	FooDB	31437929
Plant		Lupinus	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant		Tilia cordata	FooDB	31437929
Plant		Prunus persica var. nucipersica	FooDB	31437929
Plant		Daucus carota ssp. sativus	FooDB	31437929
Plant		Vaccinium myrtillus	FooDB	31437929
Plant		Durio zibethinus	FooDB	31437929
Plant		Oenothera biennis	FooDB	31437929
Plant		Syzygium aromaticum	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant		Theobroma cacao	FooDB	31437929
Plant		Diospyros kaki	FooDB	31437929
Plant		Ribes glandulosum	FooDB	31437929
Plant		Vaccinium oxycoccos	FooDB	31437929
Plant		Virola surinamensis	FooDB	31437929
Plant		Verbena officinalis	FooDB	31437929
Plant		Rumex acetosa	FooDB	31437929
Plant		Brassica oleracea var. capitata	FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant		Vaccinium parvifolium	FooDB	31437929
Plant		Vitis vinifera	FooDB	31437929
Plant		Pyrus pyrifolia	FooDB	31437929
Plant		Aloysia triphylla	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant		Ginkgo biloba	FooDB	31437929
Plant		Capsicum chinense	FooDB	31437929
Plant		Theobroma grandiflorum	FooDB	31437929
Plant		Vaccinium reticulatum	FooDB	31437929
Plant		Solanum quitoense	FooDB	31437929
Plant		Satureja montana	FooDB	31437929
Plant		Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant		Flammulina velutipes	FooDB	31437929
Plant		Prunus avium	FooDB	31437929
Plant		Citrus japonica	FooDB	31437929
Plant			FooDB	31437929
Plant		Piper nigrum	FooDB	31437929
Plant		Perideridia oregana	FooDB	31437929
Plant		Origanum onites	FooDB	31437929
Plant		Origanum vulgare	FooDB	31437929
Plant		Vaccinium arboreum	FooDB	31437929
Plant		Pouteria sapota	FooDB	31437929
Plant		Wasabia japonica	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant		Viburnum edule	FooDB	31437929
Plant		Dioscorea	FooDB	31437929
Plant		Momordica charantia	FooDB	31437929
Plant		Vaccinium uliginosum	FooDB	31437929
Plant		Solanum melongena	FooDB	31437929
Plant		Myristica fragrans	FooDB	31437929
Plant		Apium graveolens	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant		Castanea	FooDB	31437929
Plant		Rubus ursinus x idaeus	FooDB	31437929
Plant		Cirsium	FooDB	31437929
Plant		Raphanus sativus var. sativus	FooDB	31437929
Plant		Prunus persica var. persica	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Opuntia	FooDB	31437929
Plant		Lupinus albus	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant		Colocasia esculenta	FooDB	31437929
Plant		Nuphar lutea	FooDB	31437929
Plant		Pachyrhizus erosus	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Ribes uva-crispa	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant		Elaeis	FooDB	31437929
Plant		Salvia officinalis	FooDB	31437929
Plant		Raphanus sativus var. niger	FooDB	31437929
Plant		Crocus sativus	FooDB	31437929
Plant		Photinia melanocarpa	FooDB	31437929
Plant		Feijoa sellowiana	FooDB	31437929
Plant		Dysphania ambrosioides	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant		Vaccinium	FooDB	31437929
Plant		Citrus maxima	FooDB	31437929
Plant		Lablab purpureus	FooDB	31437929
Plant		Cydonia oblonga	FooDB	31437929
Plant		Cucurbita	FooDB	31437929
Plant		Castanea sativa	FooDB	31437929
Plant		Syzygium jambos	FooDB	31437929
Plant		Annona muricata	FooDB	31437929
Plant		Salix pulchra	FooDB	31437929
Plant		Fagus	FooDB	31437929
Plant		Tamarindus indica	FooDB	31437929
Plant		Vaccinium ovatum	FooDB	31437929
Plant		Opuntia cochenillifera	FooDB	31437929
Plant		Cocos nucifera	FooDB	31437929
Plant		Psidium guajava	FooDB	31437929
Plant		Phaseolus coccineus	FooDB	31437929
Plant		Thymus pulegioides	FooDB	31437929
Plant		Mentha aquatica	FooDB	31437929
Plant		Mespilus germanica	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Olea europaea	FooDB	31437929
Plant		Brassica rapa var. perviridis	FooDB	31437929
Plant		Mentha	FooDB	31437929
Plant		Pinus	FooDB	31437929
Plant		Salvia elegans	FooDB	31437929
Plant		Daucus carota	FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Sagittaria latifolia	FooDB	31437929
Plant		Sambucus	FooDB	31437929
Plant		Syzygium cumini	FooDB	31437929
Plant		Vaccinium vitis-idaea	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant		Tilia tomentosa	FooDB	31437929
Plant		Empetrum nigrum	FooDB	31437929
Plant		Typha angustifolia	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.00223				uM	Adult (>18 years old)	Female	Adrenal hyperplasia, congenital, due to 3-beta-hydroxysteroid dehydrogenase 2 deficiency	HMDB	7951484
Human Blood	Detected and Quantified			0.00191	0.115	uM	Newborn (0-30 days old)	Male	Adrenal hyperplasia, congenital, due to 3-beta-hydroxysteroid dehydrogenase 2 deficiency	HMDB	27476613
Human Blood	Detected and Quantified	<0.000318				uM	Newborn (0-30 days old)	Female	Adrenal insufficiency, congenital, with 46,XY sex reversal, partial or complete	HMDB	18182448
Human Blood	Detected and Quantified	0.0025	0.0017			uM	Adult (>18 years old)	Both	Psychiatric disorder	HMDB	16959481
Human Blood	Detected and Quantified			0.0108	0.119	uM	Infant (0-1 year old)	Both	Antley-Bixler syndrome with genital anomalies and disordered steroidogenesis	HMDB	16439592
Human Blood	Detected and Quantified	0.0006		0.0003	0.001	uM	Adult (>18 years old)	Both	Pregnene hydroxylation deficiency	HMDB	14625002
Human Blood	Detected and Quantified			0.000300	0.00240	uM	Infant (0-1 year old)	Not Specified	Normal	HMDB	16439592
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.001		0.00002	0.002	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	1620285
Human Blood	Detected and Quantified	0.0025	0.0005			uM	Adult (>18 years old)	Both	Normal	HMDB	16959481
Human Blood	Detected and Quantified			0.00267	0.0432	uM	Newborn (0-30 days old)	Female	Normal	HMDB	18182448
Human Blood	Detected and Quantified	0.035	0.0184			uM	Adult (>18 years old)	Female	Normal	HMDB	8478958
Human Blood	Detected and Quantified	0.089		0.029	0.150	uM	Adult (>18 years old)	Female	Pregnancy	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.259		0.054	0.464	uM	Adult (>18 years old)	Female	Pregnancy	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.493		0.175	0.811	uM	Adult (>18 years old)	Female	Pregnancy	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.0011				uM	Children (1 - <10 years old)	Both	Normal	HMDB	CALIPER Paediatric Reference Intervals
Human Blood	Detected and Quantified	0.0042				uM	Infant (4 days - <1 year old)	Both	Normal	HMDB	CALIPER Paediatric Reference Intervals
Human Blood	Detected and Quantified			0.00041	0.0027	uM	Adolescent (10 - <15 years old)	Both	Normal	HMDB	CALIPER Paediatric Reference Intervals
Human Blood	Detected and Quantified			0.00051	0.0018	uM	Adolescent (15 - <19 years old)	Male	Normal	HMDB	CALIPER Paediatric Reference Intervals
Human Blood	Detected and Quantified			0.00064	0.033	uM	Adolescent (15 - <19 years old)	Female	Normal	HMDB	CALIPER Paediatric Reference Intervals
Human Blood	Detected and Quantified	0.001		0.00	0.0022	uM	Adult (>18 years old)	Female	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.0019		0.0	0.0038	uM	Adult (>18 years old)	Male	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.0020		0.00	0.0045	uM	Adult (>18 years old)	Female	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified	0.049		0.008	0.089	uM	Adult (>18 years old)	Female	Normal	HMDB	The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Human Blood	Detected and Quantified			0	0.000320	uM	Adult (>18 years old)	Male	Normal	HMDB	Molecular You (https://molecularyou.com)
Human Blood	Detected and Quantified			0.000320	0.0795	uM	Adult (>18 years old)	Female	Normal	HMDB	Molecular You (https://molecularyou.com)
Human Adipose tissue	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Ovary	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Blood	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22944140
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	22944140
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0001830

DrugBank ID

DB00396

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17026

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Schumacher M, Guennoun R, Robert F, Carelli C, Gago N, Ghoumari A, Gonzalez Deniselle MC, Gonzalez SL, Ibanez C, Labombarda F, Coirini H, Baulieu EE, De Nicola AF: Local synthesis and dual actions of progesterone in the nervous system: neuroprotection and myelination. Growth Horm IGF Res. 2004 Jun;14 Suppl A:S18-33. doi: 10.1016/j.ghir.2004.03.007. [PubMed:15135772 ]
Pierson-Mullany LK, Lange CA: Phosphorylation of progesterone receptor serine 400 mediates ligand-independent transcriptional activity in response to activation of cyclin-dependent protein kinase 2. Mol Cell Biol. 2004 Dec;24(24):10542-57. doi: 10.1128/MCB.24.24.10542-10557.2004. [PubMed:15572662 ]
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Showing metabocard for Progesterone (MMDBc0047934)

MOL for #<Metabolite:0x00007fa4d002f298>

3D MOL for #<Metabolite:0x00007fa4d002f298>

3D SDF for #<Metabolite:0x00007fa4d002f298>

3D-SDF for #<Metabolite:0x00007fa4d002f298>

PDB for #<Metabolite:0x00007fa4d002f298>

3D PDB for #<Metabolite:0x00007fa4d002f298>

SMILES for #<Metabolite:0x00007fa4d002f298>

INCHI for #<Metabolite:0x00007fa4d002f298>

Structure for #<Metabolite:0x00007fa4d002f298>

3D Structure for #<Metabolite:0x00007fa4d002f298>