Structure Database (LMSD)

Common Name
9,17-hydroxy-androsta-1,4-dien-3-one
Systematic Name
9,17β-hydroxy-androsta-1,4-dien-3-one
Synonyms
LM ID
LMST02020114
Status
Active
Exact Mass
Calculate m/z
302.188195
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BDTCDYJFOLOAGO-KOUJMVCDSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-16,21-22H,3-6,9-10H2,1-2H3/t14-,15-,16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]23O)=CC(=O)C=1

References

Reference
Po-Hsiang Wang, Yann-Lii Leu, Wael Ismail, Sen-Lin Tang,
Ching-Yen Tsai, Hsing-Ju Chen, Ann-Tee Kao, and Yin-Ru Chiang
Anaerobic and aerobic cleavage of the steroid core ring structure
by Steroidobacter denitrificans
J. Lipid Res. 2013 54:(5) 1493-1504

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Steroidobacter denitrificans (#465721)
Gammaproteobacteria (#1236)
Anaerobic and aerobic cleavage of the steroid core ring structure by Steroidobacter denitrificans.,
J Lipid Res, 2013
Pubmed ID: 23458847

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 306.27
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.34
Molar Refractivity 85.11

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Updated at
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