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
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
ST 21:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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Reactions graph legend

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
Pubmed ID: 31362062

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]

Other Databases

PubChem CID
9974162

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

Admin

Created at
19th Aug 2022
Updated at
30th Aug 2022