Structure Database (LMSD)

Common Name
Theonellasterol
Systematic Name
4-methylene-5α-poriferast-8(14)-en-3β-ol
Synonyms
LM ID
LMST01040180
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Theonella swinhoei (#37505)
Demospongiae (#6042)
Sterols in Marine Invertebrates. 22. 1 Isolation and Structure Elucidation of Conicasterol and Theonellasterol, Two New 4-Methylene Sterols from the Red Sea Sponges Theonella cónica and Theonella swinhoei,
J. Org. Chem., 1981

String Representations

InChiKey (Click to copy)
CVZFQTIJNREPCP-HFLKTIQXSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-20,22,24-25,27-28,31H,5,8-18H2,1-4,6-7H3/t20-,22+,24-,25+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CCC4=C3CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

PubChem CID
52931395

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
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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Updated at
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