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
Status
Active
Exact Mass
Calculate m/z
322.21441
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)
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

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 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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