Spectrum VF-NPL-QTOF004650 for 6,7-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
MLOMRDQPPYHSAX-QSDFBURQSA-N
C17H20O10
384.10564683999996
O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(OC)C(OC)=CC2C=C1
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_C2_550
1.414 minutes
1.1085383898595516
0.4461086656732664
407.0942
[M+Na]+
2.9890870466434465 ppm
-0.0012168399999836765 Da