Structure Database (LMSD)

Common Name
3-epi-6-deoxocathasterone
Systematic Name
5α-campestan-3α,22S-diol
Synonyms
LM ID
LMST01031120
Status
Active
Exact Mass
Calculate m/z
418.38108
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)
ZHZKWZJLUNXOSN-LOCIZFEWSA-N
InChi (Click to copy)
InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Insights into the function and evolution of P450s in plant steroid metabolism.,
Phytochemistry, 2009
Pubmed ID: 19818976

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.26
Molar Refractivity 126.04

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Updated at
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