Structure Database (LMSD)

Common Name
11-Ketoetiocholanolone
Systematic Name
Synonyms
LM ID
LMST02020087
Status
Active
Exact Mass
Calculate m/z
304.203845
Formula
C19H28O3
Abbrev
ST 19:2;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
IUNYGQONJQTULL-UFTZPVOZSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)C(=O)CC[C@@]21[H]

References

Other Databases

KEGG ID
C14671
HMDB ID
HMDB06031
CHEBI ID
34134
PubChem CID
102029

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 308.91
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 83.64

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Updated at
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