Structure Database (LMSD)

HO H H H O H H H
Systematic Name
22,23-epoxy-5β-campestan-3β-ol
Synonyms
  • 22,23-epoxy-24S-methyl-5beta-cholestan-3beta-ol
LM ID
LMST01031082
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
NTJZUWWTNLXHQE-YFLCQPOASA-N
InChi (Click to copy)
InChI=1S/C28H48O2/c1-16(2)17(3)25-26(30-25)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/h16-26,29H,7-15H2,1-6H3/t17-,18-,19+,20-,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)C5OC5[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
Phallusia nigra (#569429)
Ascidiacea (#7713)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
186622
PubChem CID
52931372

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 448.74
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.56
Molar Refractivity 124.59

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Updated at
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