Structure Database (LMSD)

Systematic Name
9α-hydroxy-11β,13-dihydro-parthenolide-9-O-β-D-glucopyranoside
Synonyms
LM ID
LMPR0103090035
Status
Active
Exact Mass
Calculate m/z
428.204635
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)
HAIUWTQIMLYRIO-UXXQOUJISA-N
InChi (Click to copy)
InChI=1S/C21H32O9/c1-9-5-4-6-21(3)18(30-21)17-11(10(2)19(26)29-17)7-12(9)27-20-16(25)15(24)14(23)13(8-22)28-20/h5,10-18,20,22-25H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,14+,15-,16+,17-,18-,20+,21+/m0/s1
SMILES (Click to copy)
[C@@H]12O[C@]1(C)CCC=C(C)[C@@H](O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C[C@H]1[C@@H](C(=O)O[C@H]21)C

References

Reference
New sesquiterpenes from Asteriscus graveolens
Nat Prod Res. 2019
DOI: 10.1080/14786419.2019.1666390
PMID: 31542956

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asteriscus graveolens (#73976)
Magnoliopsida (#3398)
New sesquiterpenes from Asteriscus graveolens.,
Nat Prod Res, 2019
Pubmed ID: 31542956

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 396.25
Topological Polar Surface Area 142.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.50
Molar Refractivity 107.16

Admin

Created at
19th Jun 2020
Updated at
19th Jun 2020