Structure Database (LMSD)

H H H OH
Common Name
pregnan-21-ol
Systematic Name
pregnan-21-ol
Synonyms
  • Pregnan-21-ol
  • pregnan-21-ol
LM ID
LMST02030174
Formula
C21H36O
Exact Mass
Calculate m/z
304.276615
Sum Composition
ST 21:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
DBMUNIJZUYVPCQ-XFNFOBRPSA-N
InChi (Click to copy)
InChI=1S/C21H36O/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/h15-19,22H,3-14H2,1-2H3/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])CCO

References

Other Databases

KEGG ID
C00892
CHEBI ID
15938
PubChem CID
5460188

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 331.21
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.70
Molar Refractivity 92.03

Admin

Created at
-
Updated at
-