Spectrum VF-NPL-LTQ001072 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
204.078644244
O=C(C=C(O)C=CC1=CC=C(O)C=C1)C
IWINXMWZYVGFKC-JHLWKMQHSA-N

Mass Spectral Metadata

NameValue
MX_C1_436_p15_C08_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
35
1.274724348351345
0.7920307695644269
243.07027259239783
M-H
164556.95680841888 ppm
39.998904348397815 Da