Structure Database (LMSD)

Common Name
Tetrahydrodeoxycortisol
Systematic Name
3α,17,21-trihydroxy-5β-pregnan-20-one
Synonyms
  • Tetrahydro-11-deoxy Cortisol
  • THS
  • tetrahydro compound S
LM ID
LMST05030014
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Sum Composition
ST 21:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Isolation of pregnane-3-alpha, 17-alpha, 21-triol-20-one (tetrahydro compound S) from the urine of a woman with metastatic adrenocortical carcinoma.,
J Clin Endocrinol Metab, 1954
Pubmed ID: 13163152

String Representations

InChiKey (Click to copy)
UPTAPIKFKZGAGM-FAIYVORSSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)CO)CC[C@@]21[H]

Other Databases

KEGG ID
C14594
HMDB ID
HMDB0005972
CHEBI ID
34352
PubChem CID
65555
Cayman ID
26501

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 354.94
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.54
Molar Refractivity 96.29

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Created at
-
Updated at
9th Feb 2024