Structure Database (LMSD)

Systematic Name
9α-hydroxy-11β,13-dihydro-parthenolide-9-O-β-D-glucopyranoside
Synonyms
LM ID
LMPR0103090035
Formula
C21H32O9
Exact Mass
Calculate m/z
428.204635
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

References

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

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/C/1=C\CC[C@]2(C)[C@H]([C@@H]3[C@@H](C[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H](C)C(=O)O3)O2

Other Databases

PubChem CID
171119160

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
4th Feb 2021