Spectrum CCMSLIB00000848021 for NCGC00180623-02!(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

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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/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1
C19H20O10
408.10564683999996
O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O
BZYKNVLTMWYEFA-ZJKJAXBQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
408.106
1
positive
C4_GC4_01_2616.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.035246982692421
0.7292541020134083
409.113
[M+H]+
1.507749692539124 ppm
-6.168399999637586E-4 Da