Structure Database (LMSD)

Systematic Name
5-Androstene-3b,16a,17a-triol
Synonyms
LM ID
LMST02020097
Status
Active
Exact Mass
Calculate m/z
306.219495
Formula
C19H30O3
Abbrev
ST 19:1;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
GUGSXATYPSGVAY-LFJLJVMTSA-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/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17+,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](O)[C@H](O)C[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0000540
CHEBI ID
173051
PubChem CID
21252252

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 311.55
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 86.64

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Created at
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Updated at
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