Spectrum MetaboBASE0670 for Saponarin

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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
C27H30O15
594.1584702600001
O=C1C=C(OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(=C(O)C12)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
HGUVPEBGCAVWID-UHFFFAOYSA-N

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
MS2
5
Nitrogen
50
0.015
2014-01-04 06:37:01+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
240.6
C:\Data\Confirmed Standards\Confirmed stds MSMS 2Jan14\Saponarin (v 306)_MSMS_2405.d
2.484915905267166
0.6418979273526261
593.1495
[M-H]-
2.856379378254624 ppm
-0.001694260000022041 Da