Structure Database (LMSD)

Common Name
3-Epirubrosterone
Systematic Name
2β,3α,14α-trihydroxy-5β-androst-7-en-6,17-dione
Synonyms
LM ID
LMST02020147
Formula
C19H26O5
Exact Mass
Calculate m/z
334.178025
Sum Composition
ST 19:3;O5
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
Serratula tinctoria (#65004)
Magnoliopsida (#3398)
New Ecdysteroids from Serratula tinctoria.,
Planta Med, 1992
Pubmed ID: 17226485

String Representations

InChiKey (Click to copy)
OMQCWEJQYPUGJG-XZDQPVSKSA-N
InChi (Click to copy)
InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14-,15-,17+,18+,19+/m0/s1
SMILES (Click to copy)
O[C@H]1C[C@@]2([C@@]([C@]3([H])C([C@]4([C@](CC3)(C(CC4)=O)C)O)=CC2=O)(C[C@@H]1O)C)[H]

Other Databases

PubChem CID
101642415

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 323.85
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.00
Molar Refractivity 87.49

Admin

Created at
10th Jan 2024
Updated at
10th Jan 2024