Structure Database (LMSD)

Common Name
Deltoidin A
Systematic Name
Synonyms
LM ID
LMPR0103090037
Status
Active
Exact Mass
Calculate m/z
334.178025
Formula


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)
CODMUMKJOKJZTO-DMXBOIKWSA-N
InChi (Click to copy)
InChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1
SMILES (Click to copy)
C1CC[C@]2(O[C@H]2[C@H]2OC(=O)C[C@@H]2[C@H](OC(=O)/C(/C)=C\C)CC=1C)C

References

Reference
A new germacranolide from Ageratina vernalis
Nat. Prod. Res 2020
DOI: 10.1080/14786419.2020.1827400
PMID: 32998543

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ageratina (#102749)
Magnoliopsida (#3398)
A new germacranolide from Ageratina vernalis.,
Nat Prod Res, 2020
Pubmed ID: 32998543

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 333.57
Topological Polar Surface Area 67.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 90.23

Admin

Created at
2nd Oct 2020
Updated at
2nd Oct 2020