LIPID MAPS

Structure Database (LMSD)

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Systematic Name

9β-hydroxy-11β,13-dihydro-parthenolide-9-O-β-D-glucopyranoside

Synonyms

LM ID

LMPR0103090034

Formula

C₂₁H₃₂O₉

Exact Mass

Calculate m/z

428.204635

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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-XNSZVRSOSA-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

Other Databases

PubChem CID

171119161

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