Structure Database (LMSD)

Common Name
Klyflaccisteroid K
Systematic Name
5α,8α-epidioxy3β-9,11-secogorgost-6-en-9-one
Synonyms
LM ID
LMST01060041
Status
Active
Exact Mass
Calculate m/z
488.350175
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)
PYCSWFKPEPDESO-WXQDRBBESA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-18(2)20(4)27(6)17-23(27)19(3)22-8-9-24(26(22,5)14-15-31)30-13-12-29(34-35-30)16-21(32)10-11-28(29,7)25(30)33/h12-13,18-24,31-32H,8-11,14-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]23OO[C@]([C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CCO)(C=C2)C(=O)[C@@]13C

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 35
Rings 6
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 500.63
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.63
Molar Refractivity 137.17

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