Spectrum PM000333 for Acacetin-7-O-rutinoside

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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
592.18
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
YFVGIJBUXMQFOF-PJOVQGMDSA-N
C28H32O14
592.179205704
O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5

Mass Spectral Metadata

NameValue
PM000333
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
0.6931471805599453
1.0
591
[M-H]-
290.91320473760055 ppm
-0.1719297039999219 Da