Spectrum PM009701 for Xanthohumol/Isoxanthohumol

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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
354.15
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
C21H22O5
354.146723804
O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C

Mass Spectral Metadata

NameValue
PM009701
Helmja K, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
XCT
30V
ESI
negative
Humulus lupulus L
[M-H]-
MS2
1.0217732254304916
0.4913690550805638
353
[M-H]-
395.03627195463275 ppm
-0.13944780399998535 Da