MiMeDB: Showing metabocard for Tetrahydrocorticosterone (MMDBc0031979)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:21 UTC

Update Date

2022-12-15 22:51:50 UTC

Metabolite ID

MMDBc0031979

Metabolite Identification

Common Name

Tetrahydrocorticosterone

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231218252D          

 28 31  0  0  1  0            999 V2000
   16.8978  -10.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -10.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016  -11.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6449   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748  -11.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4739  -10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9589   -9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314   -9.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748   -8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5359   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5459  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1169  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9748  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6893   -9.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4739   -8.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2603   -9.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7289   -7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -9.8373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5459  -10.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6893   -9.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9587   -8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5757   -8.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3359   -7.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  4  1  1  0  0  0
 24  5  1  1  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  1  0  0  0
 19 24  1  0  0  0  0
 20 27  1  1  0  0  0
 22 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 15  3  1  1  0  0  0
 22  2  1  6  0  0  0
 18  1  1  6  0  0  0
M  END


  Mrv0541 02231218252D          

 28 31  0  0  1  0            999 V2000
   16.8978  -10.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -10.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016  -11.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6449   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748  -11.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4739  -10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9589   -9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314   -9.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748   -8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5359   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5459  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1169  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9748  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6893   -9.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4739   -8.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2603   -9.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7289   -7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -9.8373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5459  -10.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6893   -9.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9587   -8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5757   -8.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3359   -7.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  4  1  1  0  0  0
 24  5  1  1  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  1  0  0  0
 19 24  1  0  0  0  0
 20 27  1  1  0  0  0
 22 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 15  3  1  1  0  0  0
 22  2  1  6  0  0  0
 18  1  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031979

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1

> <INCHI_KEY>
RHQQHZQUAMFINJ-DSCSGEDNSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.877828557885074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8609250909999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29639545517264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724749113215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2504199529494925

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
96.20139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      31.543 -19.853   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      28.537 -20.057   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      27.256 -22.395   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0      26.818 -17.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.070 -15.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.486 -21.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.820 -20.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.618 -18.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.523 -17.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.485 -19.133   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.819 -18.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.819 -21.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.820 -16.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.600 -14.803   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.152 -20.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.485 -20.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.820 -19.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.153 -18.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.618 -16.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.486 -16.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.094 -14.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.486 -18.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.152 -19.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.153 -16.823   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      35.390 -15.874   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.151 -21.443   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      27.208 -15.756   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      32.360 -13.738   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   22                                                            
CONECT    3   15                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   15    7                                                       
CONECT    7    6   17                                                       
CONECT    8   18    9                                                       
CONECT    9    8   19                                                       
CONECT   10   11   16                                                       
CONECT   11   10   23                                                       
CONECT   12   16   15                                                       
CONECT   13   24   20                                                       
CONECT   14   21   25                                                       
CONECT   15    6   12   23    3                                             
CONECT   16   10   12   26                                                  
CONECT   17    7   18   22                                                  
CONECT   18    8   17   24    1                                             
CONECT   19    9   21   24                                                  
CONECT   20   13   27   22                                                  
CONECT   21   14   19   28                                                  
CONECT   22   17   20   23    2                                             
CONECT   23    4   11   15   22                                             
CONECT   24    5   13   18   19                                             
CONECT   25   14                                                            
CONECT   26   16                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

Synonyms

Value	Source
(3a,5b,11b)-3,11,21-Trihydroxy-pregnan-20-one	HMDB
3a,11b,21-Trihydroxy-5b-pregnan-20-one	HMDB
3a,5b-Tetrahydrocorticosterone	HMDB
5b-Pregnane-3a,11b,21-triol-20-one	HMDB
Tetrahydro-corticosterone	HMDB

Molecular Formula

C₂₁H₃₄O₄

Average Mass

350.4923

Monoisotopic Mass

350.245709576

IUPAC Name

1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one

Traditional Name

1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethanone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1

InChI Key

RHQQHZQUAMFINJ-DSCSGEDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.86	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	39.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-029l-1869000000-147d3437cb49ea8367e5	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1201290000-a7199115db1b1b1af18a	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fsi-0019000000-af4f3ddd3ced5ac6a173	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0139000000-18a0ded92a545e3c90c5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kor-3193000000-9a25977072100bec8900	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-52ceed4bcc2f2e338ba5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ls-1029000000-8c2fa7b60265d580fd01	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-4094000000-354b1a13a490563ea7b9	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0000268

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021923

KNApSAcK ID

Not Available

Chemspider ID

8038941

KEGG Compound ID

C05476

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetrahydrocorticosterone

METLIN ID

5267

PubChem Compound

9863245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Tetrahydrocorticosterone (MMDBc0031979)

MOL for #<Metabolite:0x00007f46e4a6a1d0>

3D MOL for #<Metabolite:0x00007f46e4a6a1d0>

3D SDF for #<Metabolite:0x00007f46e4a6a1d0>

3D-SDF for #<Metabolite:0x00007f46e4a6a1d0>

PDB for #<Metabolite:0x00007f46e4a6a1d0>

3D PDB for #<Metabolite:0x00007f46e4a6a1d0>

SMILES for #<Metabolite:0x00007f46e4a6a1d0>

INCHI for #<Metabolite:0x00007f46e4a6a1d0>

Structure for #<Metabolite:0x00007f46e4a6a1d0>

3D Structure for #<Metabolite:0x00007f46e4a6a1d0>