Spectrum CCMSLIB00000852908 for NCGC00380493-01_C17H24O12_4H-Pyran-4-one, 2-methyl-3-[[6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]-

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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
n/a
n/a
InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3/t9-,10-,11+,12-,14+,15+,16-,17-/m1/s1
C17H24O12
420.12677620799997
O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C
OXNYNKGAOAFFBD-AHZIVMAWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
420.127
1
positive
C3_GC3_01_7897.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.0540823680548455
0.19367906399705306
421.134
[M+H]+
1.7719015799074178 ppm
-7.462079999527305E-4 Da