Structure Database (LMSD)

Common Name
Stoloniferone Q
Systematic Name
6β,11α-dihydroxy-23-demethyl-gorgosta-2,4-dien-1-one
Synonyms
LM ID
LMST01060016
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)
New cytotoxic steroids from the soft coral Clavularia viridis.,
Steroids, 2007
Pubmed ID: 17485104

String Representations

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

Other Databases

PubChem CID
16731463

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 466.91
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.99
Molar Refractivity 128.67

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Created at
-
Updated at
2nd Jun 2021