Structure Database (LMSD)
Systematic Name
3α,21-dihydroxy-5β-pregnane-11,20-dione
Synonyms
- 5beta-pregnan-3alpha,21-diol-11,20-dione
LM ID
LMST02030288
Status
Active
Exact Mass
Calculate m/z
348.23006
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XWYBFXIUISNTQG-RHBMFIQRSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,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(=O)C[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Human steroid biosynthesis, metabolism and excretion are differentially reflected by serum and urine steroid metabolomes: A comprehensive review.,
J Steroid Biochem Mol Biol, 2019
J Steroid Biochem Mol Biol, 2019
Pubmed ID:
31362062
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
352.30
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.32
Molar Refractivity
94.71
Reactions
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Admin
Created at
19th Aug 2022
Updated at
19th Aug 2022