Spectrum PR040038 for 3,3',4',5,5',7-hexahydroxyflavone

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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
Natural Product
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
IKMDFBPHZNJCSN-UHFFFAOYSA-N
C15H10O8
318.03756727999996
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3

Mass Spectral Metadata

NameValue
PR040038
2016.01.19 (Created 2007.11.09, modified 2011.05.06)
Matsuda F, Plant Science Center, RIKEN.
CC BY-SA
318.03757
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 eV
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
317
[M-H]-
MassLynx 4.1
negative
2.7124622826652045
0.7511835905122823