Structure Database (LMSD)

Common Name
11-Ketoetiocholanolone
Systematic Name
5β-androstan-3-ol-11,17-dione
Synonyms
  • 3alpha-hydroxy-5beta-androstane-11,17-dione
LM ID
LMST02020123
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
View MassBank spectra

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)
The A-ring reduction of 11-ketotestosterone is efficiently catalysed by AKR1D1 and SRD5A2 but not SRD5A1.,
J Steroid Biochem Mol Biol, 2020
Pubmed ID: 32629108

String Representations

InChiKey (Click to copy)
IUNYGQONJQTULL-UKZLPJRTSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]12C

Other Databases

KEGG ID
C14552
CHEBI ID
34135
PubChem CID
101850

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 308.91
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 83.64

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Created at
6th Mar 2023
Updated at
6th Mar 2023