Structure Database (LMSD)

Common Name
Conicasterol
Systematic Name
4-methylene-5α-campest-8(14)-en-3β-ol
Synonyms
LM ID
LMST01031083
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;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 conica (#1006816)
Demospongiae (#6042)
Structures of nine oxygenated 4-methylene sterols from Hachijo marine sponge Theonella swinhoei.,
Steroids, 1995
Pubmed ID: 8585097

String Representations

InChiKey (Click to copy)
BDIHZBORJCSTHA-TYRJJJPYSA-N
InChi (Click to copy)
InChI=1S/C29H48O/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/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/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](C)C(C)C)CCC4=C3CC[C@@]2([H])C(=C)[C@@H](O)C1

Other Databases

PubChem CID
21670674

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Updated at
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