Structure Database (LMSD)

Common Name
Cathasterone
Systematic Name
6-oxo-campestan-3β,22S-diol
Synonyms
LM ID
LMST01030132
Status
Active
Exact Mass
Calculate m/z
432.360345
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JSVPGVHCEQDJCZ-VGEHDTSWSA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Catharanthus roseus (#4058)
Magnoliopsida (#3398)
Identification of a New Brassinosteroid, Cathasterone, in Cultured Cells of Catharanthus roseus as a Biosynthetic Precursor of Teasterone,
Biosci Biotech Biochem, 1995

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 126.43

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Created at
-
Updated at
21st Dec 2022