Structure Database (LMSD)

Common Name
2-O-(2-O-isovaleryl-beta-D-glucopyranosyl) atractyligenin
Systematic Name
Synonyms
LM ID
LMPR0104130008
Status
Active
Exact Mass
Calculate m/z
580.32475
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)
KIFITJDLHDKWBZ-BNENIBRGSA-N
InChi (Click to copy)
InChI=1S/C31H48O10/c1-5-15(2)10-23(33)41-26-25(35)24(34)21(14-32)40-29(26)39-18-11-19(28(37)38)20-8-9-31-12-17(16(3)27(31)36)6-7-22(31)30(20,4)13-18/h15,17-22,24-27,29,32,34-36H,3,5-14H2,1-2,4H3,(H,37,38)/t15?,17?,18-,19-,20-,21-,22+,24-,25+,26-,27+,29-,30-,31-/m1/s1
SMILES (Click to copy)
[C@@]123[C@@H](O)C([C@@H](CC[C@@]1([H])[C@]1(C)C[C@H](O[C@H]4[C@H](OC(=O)CC(C)CC)[C@@H](O)[C@H](O)[C@@H](CO)O4)C[C@@H](C(=O)O)[C@@]1([H])CC2)C3)=C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xanthium strumarium (#318068)
Magnoliopsida (#3398)
Two new ent-kaurane glucosides from the fruits of Xanthium strumarium subsp. sibiricum.,
Nat Prod Res, 2020
Pubmed ID: 32954869

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 563.04
Topological Polar Surface Area 165.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 4.69
Molar Refractivity 150.26

Admin

Created at
23rd Sep 2020
Updated at
1st Mar 2022