Spectrum CCMSLIB00000845136 for NCGC00180155-02!3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

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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/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2/t17-,18+,19+,20-,21-/m1/s1
C21H24O9
420.142032348
O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1O)CCC3=CC=C(O)C=C3
BIZAJDCIOZNYLQ-XDWAVFMPSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
420.142
1
positive
E3_GE3_01_2628.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.616486279932733
0.5309490447183169
438.176
[M+NH4]+
10.526245161814666 ppm
-0.004612348000023303 Da