Structure Database (LMSD)

Common Name
Stoloniferone L
Systematic Name
3β,11α-dihydroxy-5β,6β-epoxy-ergost-22E-en-1-one
Synonyms
LM ID
LMST01031098
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)
SXXIPQYFYIDVCY-LEIIMLTHSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC(=O)[C@]4(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
187077
PubChem CID
16733714

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 461.04
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 126.85

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Created at
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Updated at
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