Structure Database (LMSD)

Common Name
Klyflaccisteroid C
Systematic Name
3β,7α-dihydroxy-gorgost-5-en-11-one
Synonyms
LM ID
LMST01060035
Status
Active
Exact Mass
Calculate m/z
456.360345
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)
MKRNEKPJQDLZCD-BFWAWYCVSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-16(2)18(4)29(6)14-23(29)17(3)21-8-9-22-26-24(32)13-19-12-20(31)10-11-28(19,5)27(26)25(33)15-30(21,22)7/h13,16-18,20-24,26-27,31-32H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+/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]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.60
Molar Refractivity 133.38

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