Spectrum VF-NPL-LTQ007148 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
35
NP_C3_73_p3_B07_iTree_POS_41.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.8066392432474112
0.6671365407155623
285.1456468370226
M-H
7310.121603273069 ppm
2.084449353022592 Da