Structure Database (LMSD)

Common Name
Stoloniferone O
Systematic Name
6β,11α-dihydroxy-ergosta-2,4,22E-trien-1-one
Synonyms
LM ID
LMST01031100
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)
CGFULCPZWJDTKE-SUXWPHJKSA-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/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3/b11-10+/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/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])/C=C/[C@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
184661
PubChem CID
16733717

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 459.33
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.91
Molar Refractivity 126.22

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Updated at
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