Spectrum CCMSLIB00000845350 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
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
420.142
1
negative
E3_GE3_01_3125.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
0.9842830910478312
0.42746871507274903
465.14
[M+FA-H]-