Structure Database (LMSD)

Common Name
Conicasterol C
Systematic Name
4-methylene-9α-methoxy-5α-campest-8(14)-en-3β,15β-diol
Synonyms
  • 4-methylene-9alpha-methoxy-24R-methylcholest-8(14)-en-3beta,15beta-diol
LM ID
LMST01031086
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Sum Composition
ST 30:2;O3
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)
ODENWPGENWWGAD-NOTXGSIUSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)24-17-26(32)27-23-12-11-22-21(5)25(31)13-14-29(22,7)30(23,33-8)16-15-28(24,27)6/h18-20,22,24-26,31-32H,5,9-17H2,1-4,6-8H3/t19-,20-,22+,24-,25+,26-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(OC)CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C)C[C@@H](O)C4=C3CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

PubChem CID
52931375

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 499.21
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.54
Molar Refractivity 137.37

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Updated at
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