Spectrum MetaboBASE0315 for Spiraeoside

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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/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
OIUBYZLTFSLSBY-HMGRVEAOSA-N
C21H20O12
464.09547607999997
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3

Mass Spectral Metadata

NameValue
LC-ESI-TOF
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
impact HD
ESI
negative
Nitrogen
10
0.02
2013-11-08 16:54:11+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
375
C:\Data\Confirmed Standards\Confirmed Stds 7Nov13\Spiraeoside (vial 96).d
2.0350802740490845
0.6911606212417444