Structure Database (LMSD)

Common Name
Theonellasterol C
Systematic Name
4-methylene-15-oxo-5α-poriferast-8(9)-en-3β-ol
Synonyms
  • 3beta-hydroxy-4-methylene-24S-ethylcholest-8(9)-en-15-one
LM ID
LMST01040183
Formula
Exact Mass
Calculate m/z
440.36543
Sum Composition
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Theonella swinhoei (#37505)
Demospongiae (#6042)
Theonellasterols and conicasterols from Theonella swinhoei. Novel marine natural ligands for human nuclear receptors.,
J Med Chem, 2011
Pubmed ID: 21428459

String Representations

InChiKey (Click to copy)
SRPXWUUCXMMCIM-OURBDJLXSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC(=O)[C@@]4([H])C=3CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 487.78
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.80
Molar Refractivity 133.71

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Updated at
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