Structure Database (LMSD)

Common Name
11-deoxycortisol
Systematic Name
17,21-dihydroxypregn-4-ene-3,20-dione
Synonyms
LM ID
LMST02030086
Status
Active
Exact Mass
Calculate m/z
346.21441
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)
WHBHBVVOGNECLV-OBQKJFGGSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]21[H])[H]

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.38
Molar Refractivity 94.75

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Created at
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Updated at
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