Structure Database (LMSD)

Common Name
Conicasterol D
Systematic Name
4-methylene-5α-campest-8(14)-en-3β,9α,15β-triol
Synonyms
  • 4-methylene-24R-methylcholest-8(14)-en-3beta,9alpha,15beta-triol
LM ID
LMST01031087
Formula
C29H48O3
Exact Mass
Calculate m/z
444.360345
Sum Composition
ST 29:2;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)
CKFFPLRELSUIHH-XAHNCEBCSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(O)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

CHEBI ID
187921
PubChem CID
52931376

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 481.91
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.89
Molar Refractivity 132.58

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Created at
-
Updated at
2nd Jun 2021