Structure Database (LMSD)

HO OH OH O HO H H H
Common Name
11beta,17alpha,21-trihydroxypregnenolone
Systematic Name
3β,11β,17,21-tetrahydroxypregn-5-en-20-one
Synonyms
  • 11beta,17alpha,21-Trihydroxypregnenolone
LM ID
LMST02030166
Formula
C21H32O5
Exact Mass
Calculate m/z
364.224975
Sum Composition
ST 21:2;O5
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)
HAFVWTUQBYRPOB-HCMGWXKDSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1C=C2[C@@](C)([C@@]3([H])[C@@H](O)C[C@@]4(C)[C@@]([H])(CC[C@@]4(C(CO)=O)O)[C@]13[H])CC[C@H](O)C2

References

Other Databases

KEGG ID
C05489
CHEBI ID
27783
PubChem CID
11966170

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 361.09
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.72
Molar Refractivity 98.17

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Created at
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Updated at
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