Structure Database (LMSD)

OH H H H H HO O
Common Name
16alpha-Hydroxyetiocholanolone
Systematic Name
3α,16α-dihydroxy-5β-androstan-17-one
Synonyms
  • 5beta-Androstan-3alpha,16alpha-diol-17-one
LM ID
LMST02020132
Formula
C19H30O3
Exact Mass
Calculate m/z
306.219495
Sum Composition
ST 19:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HLQYTKUIIJTNHH-NMTBMHBSSA-N
InChi (Click to copy)
InChI=1S/C19H30O3/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/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16-,18+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
The in vivo metabolism of 16-alpha-hydroxydehydroisoandrosterone in man.,
Biochemistry, 1967
Pubmed ID: 6049445

Other Databases

PubChem CID
11243707

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 311.55
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 85.15

Admin

Created at
13th Mar 2023
Updated at
13th Mar 2023