Spectrum PM007404 for Esculetin-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
340.08
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
XHCADAYNFIFUHF-TVKJYDDYSA-N
C15H16O9
340.079432092
O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1

Mass Spectral Metadata

NameValue
PM007404
Parejo I, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QqQ
API 3000
35V
ESI
negative
Foeniculum vulgare
[M-H]-
MS2
0.0
NaN
339
[M-H]-
212.84982890855508 ppm
-0.07215609200000017 Da