Spectrum VF-NPL-QEHF012103 for 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2
C21H22O11
450.116211524
O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O
UDIXYHJHYVDNOG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C3_169_p22_C04_POS_QEHF_32.raw
22
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.385145410185039
0.7825640951492788
451.12347412109386
[M+H]+
1.5680915463515466 ppm
-7.07402906130028E-4 Da