Structure Database (LMSD)

Common Name
Stoloniferone D
Systematic Name
11α-hydroxy-5β,6β-epoxy-23-demethylgorgost-2-en-1-one
Synonyms
LM ID
LMST01060012
Formula
C29H44O3
Exact Mass
Calculate m/z
440.329046
Sum Composition
ST 29:4;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Stoloniferone-a, -b, -c, and -d, four new cytotoxic steroids from the okinawan soft coral clavularia viridis,
Tetrahedron Letts, 1984

String Representations

InChiKey (Click to copy)
DIFOUKUUJYKBGM-SJMFGSDUSA-N
InChi (Click to copy)
InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25-29(32-25)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/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@H]3C[C@@H]3[C@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
21674178

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 457.19
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.52
Molar Refractivity 127.32

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Created at
-
Updated at
31st Jan 2021