Structure database (LMSD)

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LM IDLMST02030162
Common Namepregnan-21-al
Systematic Namepregnan-21-al
SynonymsPregnan-21-al; pregnan-21-al
Exact Mass
302.2610 (neutral)    Calculate m/z:
FormulaC21H34O
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
AbbrevST 21:1;O
PubChem CID5459943
KEGG IDC00891
CHEBI ID17934
InChIKeyUJWPMRYSXHLYMB-XFNFOBRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1
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SMILES
[C@@]12([H])CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
328.57Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.62Molar
Refractivity
90.52