Spectrum CCMSLIB00000846808 for NCGC00380471-01!5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-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/C17H20O11/c1-24-14-9(20)6-3-4-8(19)27-13(6)15(25-2)16(14)28-17-12(23)11(22)10(21)7(5-18)26-17/h3-4,7,10-12,17-18,20-23H,5H2,1-2H3/t7-,10-,11+,12-,17+/m1/s1
C17H20O11
400.10056146
O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1
KDWWYRPEBULRGU-KIZWGXMFSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
400.101
1
negative
G3_RG3_01_3006.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.9313756422506272
0.7131978725743464
445.099
[M+FA-H]-