Structure Database (LMSD)

H H HO O OH H H H
Common Name
Stoloniferone E
Systematic Name
6β,11α-dihydroxy-ergost-2,4-dien-1-one
Synonyms
LM ID
LMST01031093
Formula
C28H44O3
Exact Mass
Calculate m/z
428.329045
Sum Composition
ST 28:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
RYMHLKHGLSCOPD-BONNHHEPSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/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/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/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])CC[C@H](C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
New cytotoxic constituents from the Formosan soft corals Clavularia viridis and Clavularia violacea.,
J Nat Prod, 2002
Pubmed ID: 12444673

Other Databases

CHEBI ID
169319
PubChem CID
11122837

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.97
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.13
Molar Refractivity 126.31

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Updated at
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