Spectrum VF-NPL-QEHF001746 for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C21H22O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17-26,28-30H,6H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1
C21H22O11
450.116211524
O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1O)C4OC(CO)C(O)C(O)C4O
SPSWAOUJDYQZHR-OIKOUPSRSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_509_p18_C09_POS_QEHF_12.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.638795741779125
0.7362249555774739
489.0793762207031
[M+K]+
276.3054626042577 ppm
-0.13513530329686319 Da