Structure Database (LMSD)

OH H O OH H H H
Common Name
1,17-dihydroxy-androstan-3-one
Systematic Name
1,17β-dihydroxy-5α-androstan-3-one
Synonyms
LM ID
LMST02020111
Formula
C19H30O3
Exact Mass
Calculate m/z
306.219495
Sum Composition
ST 19:1;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)
MFLXKQKZFDLMMZ-KBLLDUHYSA-N
InChi (Click to copy)
InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17?,18-,19-/m0/s1
SMILES (Click to copy)
C1C(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1O

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
157753
PubChem CID
73242218

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 311.55
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 85.15

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Updated at
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