Structure Database (LMSD)

Common Name
Conicasterol B
Systematic Name
4-methylene-5α-campest-7,9(11),14-trien-3β-ol
Synonyms
  • 4-methylene-24R-methylcholest-7,9(11),14-trien-3beta-ol
LM ID
LMST01031085
Formula
C29H44O
Exact Mass
Calculate m/z
408.339215
Sum Composition
ST 29:4;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
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)
ROFASVKEULJYHH-CIKAEWNBSA-N
InChi (Click to copy)
InChI=1S/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3/t19-,20-,23-,24+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C)CC=C4C3=CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

CHEBI ID
187791
PubChem CID
52931374

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 459.05
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.93
Molar Refractivity 128.59

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Created at
-
Updated at
2nd Jun 2021