Structure database (LMSD)

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LM IDLMST02030196
Common Name-
Systematic Name21-Hydroxy-5b-pregnane-3,11,20-trione
Synonyms-
Exact Mass
346.2144 (neutral)    Calculate m/z:
FormulaC21H30O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID44263345
HMDB IDHMDB0006756
InChIKeyZDUVZJUTJOBJHS-HNEBDTNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)1
0-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s
1
SMILES[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)C(C(=O)CO)CC[C@
@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
349.66Topological Polar
Surface Area
71.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP3.24Molar
Refractivity
93.20