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
440.365431
Sum Composition
Status
Curated
3D model of Theonellasterol C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
J Med Chem, 2011
Pubmed ID:
21428459
DOI:
10.1021/jm200169t
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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