Spectrum PB000746 for Ononin

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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/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
MGJLSBDCWOSMHL-MIUGBVLSSA-N
C22H22O9
430.126382284
O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4

Mass Spectral Metadata

NameValue
PB000746
2016.01.19 (Created 2008.03.23, modified 2013.06.04)
Boettcher C, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
430.12638
API QSTAR Pulsar i
LC-ESI-QTOF
MS2
25 eV
ESI
positive
0.0
NaN
[M+H]+
431.134352284
0.0 ppm
0.0 Da