Spectrum VF-NPL-QEHF013954 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
35HCD
NP_C3_73_p3_B07_POS_QEHF_36.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.7089854636801096
0.4595860751037343
285.0757446289062
[M+H]+
2.451471606949123 ppm
-6.988550937876425E-4 Da