Structure Database (LMSD)

Common Name
Chalinasterol
Systematic Name
24-methylene-cholest-5-en-3β-ol
Synonyms
  • Ostreasterol
LM ID
LMST01030099
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;O
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
Haliclona oculata (#6058)
Demospongiae (#6042)
Contributions to the study of marine products; chalinasterol.,
J Org Chem, 1945
Pubmed ID: 21009617

String Representations

InChiKey (Click to copy)
INDVLXYUCBVVKW-PXBBAZSNSA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,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)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

KEGG ID
C15781
HMDB ID
HMDB06849
CHEBI ID
19812
LIPIDBANK ID
SST9066
PubChem CID
92113
PDB ID
94R

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

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Updated at
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