Structure Database (LMSD)

H H HO O HO OH HO H H H
Common Name
Stoloniferone T
Systematic Name
2β,5β,6β,11α-tetrahydroxy-ergosta-3-en-1-one
Synonyms
LM ID
LMST01031326
Formula
C28H46O5
Exact Mass
Calculate m/z
462.334525
Sum Composition
ST 28:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
MCEHIUSRVOSOFI-ZXAVUKBPSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15-24,29-31,33H,7-10,13-14H2,1-6H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,26+,27-,28+/m0/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])CC[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
24865198

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 482.19
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.87
Molar Refractivity 130.21

Admin

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