Structure Database (LMSD)

HO H H O HO OH H H H
Common Name
Stoloniferone J
Systematic Name
5α,6β,11α-trihydroxy-23-demethyl-gorgost-2-en-1-one
Synonyms
LM ID
LMST01060014
Formula
C29H46O4
Exact Mass
Calculate m/z
458.33961
Sum Composition
ST 29:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JYZSWLOOMLRWOG-QJOASFLFSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,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](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@H]3C[C@@H]3[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 steroids from the soft coral Clavularia viridis.,
Steroids, 2007
Pubmed ID: 17485104

Other Databases

CHEBI ID
187050
PubChem CID
16733712

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 478.34
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.47
Molar Refractivity 130.67

Admin

Created at
-
Updated at
-