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
C19H30O4
Exact Mass
Calculate m/z
322.21441
Sum Composition
ST 19:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

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

Other Databases

CHEBI ID
186751
PubChem CID
73242220

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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