Structure Database (LMSD)

Common Name
Axinyssasterol
Systematic Name
24E-ethylidene-25-methylcholest-5-en-3β-ol
Synonyms
  • 25-methylfucosterol
LM ID
LMST01040165
Status
Active
Exact Mass
Calculate m/z
426.386165
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)
LGTNGUBXDMOGTF-HAVTVLGJSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-8-21(28(3,4)5)10-9-20(2)25-13-14-26-24-12-11-22-19-23(31)15-17-29(22,6)27(24)16-18-30(25,26)7/h8,11,20,23-27,31H,9-10,12-19H2,1-7H3/b21-8+/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C(=C\C)/C(C)(C)C)CC[C@@]21[H]

References

Reference
H. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Porifera (#6040)
Minor and trace sterols in marine invertebrates 40. Structure and synthesis of axinyssasterol, 25-methylfucosterol and 24-ethyl-24-methylcholesterol -- novel sponge sterols with highly branched side chains,
Tetrahedron Letts, 1983

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

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Created at
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Updated at
4th Mar 2021