Structure Database (LMSD)

H H HO O HO OH HO H H H
Common Name
Stoloniferone S
Systematic Name
2β,5α,6β,11α-tetrahydroxy-gorgost-3-en-1-one
Synonyms
LM ID
LMST01060049
Formula
C29H46O5
Exact Mass
Calculate m/z
474.334525
Sum Composition
ST 29:3;O5
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)
VLHHDCPLZKAFIF-SEQHCROOSA-N
InChi (Click to copy)
InChI=1S/C29H46O5/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29(34)10-9-22(30)26(33)28(29,6)25(19)23(31)13-27(20,21)5/h9-10,14-25,30-32,34H,7-8,11-13H2,1-6H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28+,29+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C=C[C@@H](O)C(=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 anti-inflammatory steroids from the Formosan soft coral Clavularia viridis.,
Steroids, 2008
Pubmed ID: 18291432

Other Databases

PubChem CID
24865196

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 487.13
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.73
Molar Refractivity 132.57

Admin

Created at
9th Aug 2023
Updated at
9th Aug 2023