Structure Database (LMSD)

OH H O OH H
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
Formula
C19H26O3
Exact Mass
Calculate m/z
302.188195
Sum Composition
ST 19:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

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
173053
PubChem CID
73242221

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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