Spectrum VF-NPL-QEHF001526 for (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one

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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/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3/b7-4+,12-8-
C12H12O3
204.07864424399997
O=C(C=C(O)C=CC1=CC=C(O)C=C1)C
IWINXMWZYVGFKC-JHLWKMQHSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_436_p15_C08_POS_QEHF_201.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.321905050954032
0.6143516779858106
205.0859222412109
[M+H]+
3.3742091192972574 ppm
-6.92002789065782E-4 Da