Spectrum VF-NPL-QTOF003735 for 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)-

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
OAGXTVOZBKKJKA-UHFFFAOYSA-N
C19H22O5
330.146723804
O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C2_494
2.956 minutes
2.528393722524716
0.7955792624972301
329.1394
[M-H]-
0.14523937262470102 ppm
-4.780399996207052E-5 Da