Structure Database (LMSD)
Common Name
Klyflaccisteroid C
Systematic Name
3β,7α-dihydroxy-gorgost-5-en-11-one
Synonyms
LM ID
LMST01060035
Formula
Exact Mass
Calculate m/z
456.360345
Sum Composition
Status
Active
3D model of Klyflaccisteroid C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
RSC Advances, 2015
DOI:
10.1039/C4RA13977A
Other Databases
PubChem CID
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
Admin
Created at
25th Oct 2021
Updated at
25th Oct 2021