Structure Database (LMSD)

Common Name
Ceratinalone
Systematic Name
Synonyms
LM ID
LMPK13080002
Formula
C20H18O8
Exact Mass
Calculate m/z
386.10017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Depsides and depsidones [PK1308]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Usnea ceratina (#142670)
Lecanoromycetes (#147547)
A new depsidone from the lichen Usnea ceratina Arch.,
Nat Prod Res, 2020
Pubmed ID: 33034223

String Representations

InChiKey (Click to copy)
HERMIKWXAPXYFR-LBPRGKRZSA-N
InChi (Click to copy)
InChI=1S/C20H18O8/c1-4-26-12-7-10(21)13-14(12)19-17(8(2)15(13)22)28-20(24)9-5-6-11(25-3)16(23)18(9)27-19/h5-6,12,22-23H,4,7H2,1-3H3/t12-/m0/s1
SMILES (Click to copy)
C1=CC(OC)=C(O)C2OC3=C4[C@@H](OCC)CC(=O)C4=C(O)C(C)=C3OC(=O)C1=2

Other Databases

PubChem CID
171119585

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 332.52
Topological Polar Surface Area 115.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.69
Molar Refractivity 96.34

Admin

Created at
15th Oct 2020
Updated at
15th Oct 2020