Structure database (LMSD)

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LM IDLMST02030190
Common Name-
Systematic Name11β-Hydroxy-3,20-dioxopregn-4-en-21-oic acid
Synonyms-
Exact Mass
374.2093 (neutral)    Calculate m/z:
FormulaC22H30O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
AbbrevST 22:4;O5
PubChem CID44263341
HMDB IDHMDB11652
InChIKeyVUDYWBBYQWVFAG-QZZPBPARSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27)/t14-,15?,16?,18-,20+,21-,22-/m0/s1
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SMILES
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(C(=O)CC(O)=O)CCC21
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
373.11Topological Polar
Surface Area
91.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.44Molar
Refractivity
99.36