Spectrum VF-NPL-QEHF005703 for isorhapontigenin

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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/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
C15H14O4
258.089208928
OC=1C=C(O)C=C(C=CC2=CC=C(O)C(OC)=C2)C1
ANNNBEZJTNCXHY-NSCUHMNNSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_362_p05_C10_POS_QEHF_1736.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7158321089945034
0.6286516577661213
276.1230163574219
[M+NH4]+
17.284218610652662 ppm
-0.0047725705781545 Da