Structure Database (LMSD)

Common Name
5alpha-Androstan-3alpha,16alpha,17beta-triol
Systematic Name
5α-Androstan-3α,16α,17β-triol
Synonyms
LM ID
LMST02020134
Formula
C19H32O3
Exact Mass
Calculate m/z
308.235145
Sum Composition
ST 19:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Studies in steroid metabolism. XVIII. Isolation of three new steroid triols from human urine.,
J Biol Chem, 1953
Pubmed ID: 13084620

String Representations

InChiKey (Click to copy)
CXGDRQWRJUSSAR-JOSSNMMVSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,17-,18-,19-/m0/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H](O)[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
11483660

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 314.19
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.58
Molar Refractivity 86.67

Admin

Created at
14th Mar 2023
Updated at
14th Mar 2023