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
C30H48O5
Abbrev
ST 30:3;O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

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
137647069

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

Admin

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