Spectrum VF-NPL-QEHF013952 for Biochanin A

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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/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
C16H12O5
284.068473484
O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3
WUADCCWRTIWANL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C3_73_p3_B07_NEG_QEHF_38.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.6528010326879685
0.31793824691009087
283.0611877441406
[M-H]-
0.03440902457477888 ppm
-9.739859365254233E-6 Da