Structure Database (LMSD)

Common Name
Stoloniferone H
Systematic Name
5α,6β,11α-trihydroxyergost-2,22E-dien-1-one
Synonyms
LM ID
LMST01031095
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)
ITMUZJMPSMWNMS-VXFXNZRHSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29,31-32H,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](O)[C@@]3(O)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
168554
PubChem CID
16733530

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 470.76
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.39
Molar Refractivity 128.21

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Created at
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Updated at
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