Spectrum PM000328 for Isorhamnetin-3-O-glucoside

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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
478.11
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
CQLRUIIRRZYHHS-LFXZADKFSA-N
C22H22O12
478.11112614399997
O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4

Mass Spectral Metadata

NameValue
PM000328
Parejo I, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/NH3CN/HCOOH
QqQ
API 3000
35
ESI
negative
Foeniculum vulgare
[M-H]-
MS2
1.0986122886681096
0.9999999999999998
477
[M-H]-
217.7151865827625 ppm
-0.10385014399997772 Da