Structure Database (LMSD)

H O HO OH H H H O HO
Systematic Name
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
Synonyms
LM ID
LMST02030197
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)
YWTDWORQGPLRLL-CVPRMUEYSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16?,17+,19-,20+,21?/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)CC1(C=O)C(C(=O)CO)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB06753
CHEBI ID
171956
PubChem CID
44263346

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 361.09
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.57
Molar Refractivity 96.61

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Updated at
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