Structure Database (LMSD)

Systematic Name
11b,21-Dihydroxy-5b-pregnane-3,20-dione
Synonyms
LM ID
LMST02030188
Status
Active
Exact Mass
Calculate m/z
348.23006
Formula
C21H32O4
Abbrev
ST 21:2;O4
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]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
CTTOFMJLOGMZRN-MGXYISIMSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16?,17+,19-,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(C(=O)CO)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0006757
CHEBI ID
173194
PubChem CID
44263339
SwissLipids ID
SLM:000485682

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 352.30
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.32
Molar Refractivity 94.71

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Updated at
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