Structure Database (LMSD)

Common Name
Stoloniferone B
Systematic Name
11α-hydroxy-5β,6β-epoxy-ergosta-2,22E-dien-1-one
Synonyms
  • cholest-4,14-dien-15,20-diol-3,16-dione
LM ID
LMST01031072
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)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
YSRHZXLRKUQZHV-BLGPIUHFSA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29H,11-15H2,1-6H3/b10-9+/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43CC=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
173170
PubChem CID
21674176

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 449.61
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 124.86

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