Structure Database (LMSD)

Common Name
Cortisol
Systematic Name
11β,17,21-trihydroxypregn-4-ene-3,20-dione
Synonyms
  • Cortisol
LM ID
LMST02030001
Status
Active
Exact Mass
Calculate m/z
362.209325
Formula
Abbrev




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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

String Representations

InChiKey (Click to copy)
JYGXADMDTFJGBT-VWUMJDOOSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]21[H])[H]

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 358.45
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.64
Molar Refractivity 96.66

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Created at
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Updated at
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