Structure Database (LMSD)

Common Name
6-deoxo-3-dehydroteasterone
Systematic Name
3-oxo-campest-4-en-22R,23R-diol
Synonyms
  • 22R,23R-dihydroxy-campest-4-en-3-one
LM ID
LMST01031124
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Sum Composition
ST 28:2;O3
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)
PCLHVGYGQYOJEF-YPODHHRNSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23-,24-,25+,26+,27-,28+/m0/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@H](O)[C@@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1

Other Databases

CHEBI ID
80402
PubChem CID
52931381

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.61
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.36
Molar Refractivity 126.40

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Updated at
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