Structure Database (LMSD)
Common Name
17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid
Systematic Name
17β-hydroxy-5α-1-oxo-2,3-seco-androstan-3-oic acid
Synonyms
- 2,3-SAOA
LM ID
LMST02020113
Formula
Exact Mass
Calculate m/z
322.21441
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid
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)
UVMGMKYQPLCEGR-LUJOEAJASA-N
InChi (Click to copy)
InChI=1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1
SMILES (Click to copy)
CC(=O)[C@@]1(C)[C@@]([H])(CC[C@@]2([H])[C@]3([H])CC[C@H](O)[C@@]3(C)CC[C@]12[H])CC(O)=O
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
0
Rotatable Bonds
3
Van der Waals Molecular Volume
330.06
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.56
Molar Refractivity
87.33
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Updated at
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