Structure Database (LMSD)

OH O HO H H H HO O
Common Name
11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
Systematic Name
11β,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
Synonyms
LM ID
LMST02030223
Formula
C21H30O5
Exact Mass
Calculate m/z
362.209325
Sum Composition
ST 21:3;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)
NCZRCNAAHNGILW-WVQAOHMYSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-18,23-24H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,18?,20-,21-/m0/s1
SMILES (Click to copy)
O=C1C=C2CC[C@]3([H])[C@@]([H])([C@@]2(C)CC1)[C@@H](O)C[C@]1(C)[C@@H](C(C(O)=O)O)CC[C@]13[H]

References

Other Databases

HMDB ID
HMDB11651
PubChem CID
15160136

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 358.45
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 96.26

Admin

Created at
-
Updated at
-