Spectrum CCMSLIB00000845328 for NCGC00385090-01!2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-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/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1
C21H22O9
418.126382284
O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1
HJBUYKZTEBZNSH-UZQFATADSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
418.126
1
negative
C5_BC5_01_3259.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.4593235882124813
0.5150771971598923
463.124
[M+FA-H]-