Structure Database (LMSD)

Common Name
Klyflaccisteroid M
Systematic Name
Ergosta-5-en-3β,7β,22S-triol
Synonyms
LM ID
LMST01060043
Status
Active
Exact Mass
Calculate m/z
432.360345
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DZOQLATUWUKTGC-PENQLLSASA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-26,29-31H,7-14H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
Klyflaccisteroids K-M, bioactive steroidal derivatives from a soft coral Klyxum flaccidum.,
Bioorg Med Chem Lett, 2017
Pubmed ID: 28159416

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 127.92

Admin

Created at
25th Oct 2021
Updated at
25th Oct 2021