Structure Database (LMSD)
Common Name
Tetrahydrodeoxycorticosterone
Systematic Name
3α,21-Dihydroxy-5β-pregnan-20-one
Synonyms
- 5beta-pregnan-3alpha,21-diol-20-one
LM ID
LMST02030283
Formula
Exact Mass
Calculate m/z
334.250795
Sum Composition
Status
Active
3D model of Tetrahydrodeoxycorticosterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CYKYBWRSLLXBOW-DATPGIFZSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Human steroid biosynthesis, metabolism and excretion are differentially reflected by serum and urine steroid metabolomes: A comprehensive review.,
J Steroid Biochem Mol Biol, 2019
J Steroid Biochem Mol Biol, 2019
Pubmed ID:
31362062
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
346.15
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.14
Molar Refractivity
94.32
Reactions
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Admin
Created at
19th Aug 2022
Updated at
30th Aug 2022