Structure Database (LMSD)
Common Name
3,4,17-trihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one
Systematic Name
3,4,17β-trihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one
Synonyms
LM ID
LMST02020116
Formula
Exact Mass
Calculate m/z
318.18311
Sum Composition
Status
Active
3D model of 3,4,17-trihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XRMKFJVUFYGENU-IPQUUHLSSA-N
InChi (Click to copy)
InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13-,14-,17-,19-/m0/s1
SMILES (Click to copy)
C1C(C)=C(CC[C@@]2([H])[C@]3([H])CC[C@H](O)[C@@]3(C)CCC2=O)C(O)=C(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
J Lipid Res, 2013
Pubmed ID:
23458847
DOI:
10.1194/jlr.M034223
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
313.88
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.38
Molar Refractivity
87.91
Admin
Created at
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Updated at
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