Structure Database (LMSD)

Common Name
Klyflaccisteroid F
Systematic Name
9-oxo-3β-hydroxy-9,11-secogorgost-5-en-11-oic acid
Synonyms
LM ID
LMST01060040
Status
Active
Exact Mass
Calculate m/z
472.35526
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)
LTMDGLQKPNSLNH-RUYULUPZSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24(30(23,7)16-26(32)33)22-9-8-20-14-21(31)12-13-28(20,5)27(22)34/h8,17-19,21-25,31H,9-16H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24-,25+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]([H])([C@]3([H])CC[C@]([H])([C@H](C)[C@H]4C[C@]4(C)[C@H](C)C(C)C)[C@@]3(C)CC(=O)O)C(=O)[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 34
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 505.36
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.80
Molar Refractivity 135.63

Admin

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