Spectrum VF-NPL-LTQ001073 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
35
MX_C1_436_p15_C08_NEG_iTree_06.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
203.05169995625815
M-H
96.8634478119307 ppm
-0.01966828774183682 Da