Structure Database (LMSD)

HO O OH OH H H H O O
Common Name
18-Oxocortisol
Systematic Name
Synonyms
LM ID
LMST02030194
Formula
C21H28O6
Exact Mass
Calculate m/z
376.18859
Sum Composition
ST 21:4;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XUQWWIFROYJHCU-FJNAKSJRSA-N
InChi (Click to copy)
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,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=O)[C@](O)(C(=O)CO)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0000332
CHEBI ID
89213
PubChem CID
44263344

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 364.60
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.82
Molar Refractivity 97.05

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Created at
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Updated at
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