Spectrum MetaboBASE1054 for 3-Rha-7-Rha Quercetin

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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
InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
GXLQUHPXGLZNGE-BJBZVNFPSA-N
C27H30O15
594.1584702600001
O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
ESI
LC-ESI-TOF
impact HD
negative
0.011
2013-12-09 22:32:55+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
304.2
C:\Data\AtW_4_1p13_9Dec_13msms.d
2.234740906383106
0.47011644179259504