Structure Database (LMSD)

Common Name
Stoloniferone P
Systematic Name
6β,11α-dihydroxy-24-methylene-cholesta-2,4-dien-1-one
Synonyms
LM ID
LMST01031101
Formula
C28H42O3
Exact Mass
Calculate m/z
426.313395
Sum Composition
ST 28:4;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
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)
ORIPLJIEQPXYQX-OWKHESKOSA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16,18-21,23-24,26,29-30H,3,10-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,24-,26-,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)C3=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
183589
PubChem CID
16731462

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 459.33
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.05
Molar Refractivity 126.29

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Updated at
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