Structure Database (LMSD)

Common Name
pregnan-21-al
Systematic Name
pregnan-21-al
Synonyms
  • Pregnan-21-al
  • pregnan-21-al
LM ID
LMST02030162
Formula
C21H34O
Exact Mass
Calculate m/z
302.260965
Sum Composition
ST 21:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
UJWPMRYSXHLYMB-XFNFOBRPSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@]12([H])CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O

Other Databases

KEGG ID
C00891
CHEBI ID
17934
PubChem CID
5459943

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 328.57
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.62
Molar Refractivity 90.52

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Created at
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Updated at
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