Structure Database (LMSD)

Systematic Name
22S-hydroxy-5α-campestan-3-one
Synonyms
  • (22S, 24R)-22-hydroxy-5alpha-ergostan-3-one
LM ID
LMST01031117
Formula
C28H48O2
Exact Mass
Calculate m/z
416.36543
Sum Composition
ST 28:1;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)
XGIZPVUTLMXXTK-VNSZYHACSA-N
InChi (Click to copy)
InChI=1S/C28H48O2/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/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,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])CC(=O)C1

Other Databases

CHEBI ID
59411
PubChem CID
46878488

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 458.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.18
Molar Refractivity 124.53

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Created at
-
Updated at
11th Jun 2021