Structure Database (LMSD)

Common Name
Theonellasterol B
Systematic Name
4-methylene-5α-poriferast-7,9(11),14-trien-3β-ol
Synonyms
  • 4-methylene-24S-ethylcholest-7,9(11),14-trien-3beta-ol
LM ID
LMST01040181
Formula
C30H46O
Exact Mass
Calculate m/z
422.354865
Sum Composition
ST 30:4;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)
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)
GCDLGQKWZFXBSJ-RWSIXSPXSA-N
InChi (Click to copy)
InChI=1S/C30H46O/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/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22+,24-,25+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC=C4C3=CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

PubChem CID
52931396

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 476.35
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.32
Molar Refractivity 133.20

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Updated at
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