Structure Database (LMSD)

Common Name
21-Deoxycortisol
Systematic Name
11β,17α-dihydroxypregn-4-ene-3,20-dione
Synonyms
LM ID
LMST02030195
Formula
C21H30O4
Exact Mass
Calculate m/z
346.21441
Sum Composition
ST 21:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Detection of 21-deoxycortisol in blood from a patient with congenital adrenal hyperplasia.,
Metabolism, 1965
Pubmed ID: 5845501

String Representations

InChiKey (Click to copy)
LCZBQMKVFQNSJR-UJPCIWJBSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@](O)(C(=O)C)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB04030
CHEBI ID
28697
PubChem CID
92827
Cayman ID
30873

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
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
25th Aug 2022