Spectrum MetaboBASE1060 for 3-O-Neohesperidoside 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/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
FYBMGZSDYDNBFX-GXPPAHCZSA-N
C27H30O16
610.15338488
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)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
LC-ESI-TOF
impact HD
ESI
negative
0.013
2013-12-09 22:32:55+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
259.2
C:\Data\AtW_4_1p13_9Dec_13msms.d
2.885993359383116
0.5594034550904138