Spectrum VF-NPL-QEHF013314 for biochanin A

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
65HCD
MX_C3_73_p15_A03_POS_QEHF_26.raw
21
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5638241919852702
0.6178269542530646
285.0757446289062
[M+H]+
2.451471606949123 ppm
-6.988550937876425E-4 Da