Structure Database (LMSD)
Common Name
4-Androstenediol
Systematic Name
Synonyms
LM ID
LMST02020105
Formula
Exact Mass
Calculate m/z
290.22458
Sum Composition
Status
Curated
3D model of 4-Androstenediol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Biological Context
4-Androstenediol (Item No. 34161) is an analytical reference standard categorized as an anabolic androgenic steroid.1 4-Androstenediol is a precursor in the biosynthesis of testosterone (Item Nos. ISO60154 | ISO00154 | 15645).2 4-Androstenediol is regulated as a Schedule III compound in the United States. This product is intended for research and forensic applications.
This information has been provided by Cayman Chemical
References
1. Poucke, C.V., Detavernier, C., Van Cauwenberghe, R., et al. Determination of anabolic steroids in dietary supplements by liquid chromatography-tandem mass spectrometry. Anal. Chim. Acta 586(1-2), 35-42 (2007).
2. Inaba, M., and Nakao, T. Conversion of 4-androstenediol and 5-androstenediol to testosterone, and conversion of dehydroepiandrosterone to 4-androstenediol by rat testis in vitro. Endocrinol. Jpn. 13(2), 160-172 (1966).
String Representations
InChiKey (Click to copy)
BTTWKVFKBPAFDK-LOVVWNRFSA-N
InChi (Click to copy)
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
NP-MRD ID(NMR)
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
302.76
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
4.24
Molar Refractivity
84.74
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Updated at
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