Spectrum CCMSLIB00000848950 for NCGC00168934-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17+,18+,19-,21?/m1/s1
C21H20O11
448.10056146
O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4
PLAPMLGJVGLZOV-RKNSFIPESA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
448.101
1
positive
G2_RG2_01_2870.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.9611172273900164
0.6686269740612365
449.108
[M+H]+
1.1833679203902006 ppm
-5.314599999906022E-4 Da