Mearnsitrin

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Systematic / IUPAC Name: 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-α-L-mannopyranoside

ID: Reference7491

Other Names: Mearncitrin;
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-;
2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Formula: C22H22O12

Spectral Data

Mearnsitrin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/8/2018 12:11:29 PM
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Identificators

InChI InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
InChI Key NAQNISJXKDSYJD-DHWIRCOFSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
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Other Names Mearncitrin;
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-;
2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

In Other Databases

PubChem 6918652
ChEMBL CHEMBL3109438
ChemSpider 5293845