Arctiin
Arctiin Structure
Systematic / IUPAC Name: 4-{[(3R,4R)-4-(3,4-Dimethoxybenzyl)-2-oxotetrahydro-3-furanyl]methyl}-2-methoxyphenyl β-D-glucopyranoside
ID: Reference6225
Other Names:
Arctigenin 4'-O-D-glucoside;
Arctigenin-4-glucoside;
Arctium;
(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-({3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl}methyl)oxolan-2-one ;
(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-({3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl}methyl)tetrahydrofuran-2-one
; more
Formula: C27H34O11
Class: Endogenous Metabolites Natural Products/Medicines
Spectral Data
Arctiin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 308 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | IT; FT |
| Last Modification | 1/19/2017 7:05:17 AM |
Identificators
| InChI | InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 |
| InChI Key | XOJVHLIYNSOZOO-SWOBOCGESA-N |
| Canonical SMILES | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC |
| CAS | 20362316 |
| Splash | |
| Other Names |
Arctigenin 4'-O-D-glucoside; Arctigenin-4-glucoside; Arctium; (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-({3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl}methyl)oxolan-2-one ; (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-({3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl}methyl)tetrahydrofuran-2-one ; 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-{[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl}dihydro, (3R,4R)- ; NSC 315527 |
In Other Databases
| ChEMBL | CHEMBL388452 |
| Wikipedia | Arctiin |
| PubChem | 100528 |
| ChemSpider | 90827 |
| ChemIDPlus | 020362316 |
| KEGG | C16915 |
| ChEBI | CHEBI:80793 |