Structure Database (LMSD)

Common Name
16alpha-Hydroxytestosterone
Systematic Name
16α,17β-dihydroxyandrost-4-en-3-one
Synonyms
  • 4-androstene-16alpha,17beta-diol-3-one
LM ID
LMST02020125
Formula
C19H28O3
Exact Mass
Calculate m/z
304.203845
Sum Composition
ST 19:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
[Detection of corticosteroids in the human placenta and isolation of 16alpha-hydroxytestosterone].,
Experientia, 1961
Pubmed ID: 14478807

String Representations

InChiKey (Click to copy)
YMCWOAZGWMZGQT-FPNLOETNSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1
SMILES (Click to copy)
C1CC(=O)C=C2CC[C@@]3([H])[C@]4([H])C[C@@H](O)[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

KEGG ID
C14600
CHEBI ID
34172
PubChem CID
65545

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 308.91
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 85.13

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Created at
9th Mar 2023
Updated at
9th Mar 2023