Spectrum VF-NPL-QEHF007057 for 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)-

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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/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2
C19H22O5
330.146723804
O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2
OAGXTVOZBKKJKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_494_p15_G05_POS_QEHF_696.raw
24
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4585887507230173
0.5559904536626247
348.1805419921875
[M+NH4]+
13.676272043389988 ppm
-0.004761811812500127 Da