Structure Database (LMSD)

Common Name
3-epi-6-deoxocathasterone
Systematic Name
5α-campestan-3α,22S-diol
Synonyms
LM ID
LMST01031120
Formula
C28H50O2
Exact Mass
Calculate m/z
418.38108
Sum Composition
ST 28:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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

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

Other Databases

CHEBI ID
59410
PubChem CID
45480560

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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