Structure Database (LMSD)

Common Name
Stoloniferone I
Systematic Name
5α,6β,11α-trihydroxy-24-methylene-cholest-2-en-1-one
Synonyms
LM ID
LMST01031096
Formula
C28H44O4
Exact Mass
Calculate m/z
444.32396
Sum Composition
ST 28:3;O4
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
Clavularia viridis (#153213)
Anthozoa (#6101)
New cytotoxic steroids from the soft coral Clavularia viridis.,
Steroids, 2007
Pubmed ID: 17485104

String Representations

InChiKey (Click to copy)
KUOJYQNHTYROAZ-WYFZZXIUSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
186928
PubChem CID
16733531

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 470.76
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.53
Molar Refractivity 128.28

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Updated at
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