Spectrum VF-NPL-QTOF004251 for 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-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
ASKKBGQVSVTIAW-HVQFUZGHSA-N
C21H20O11
448.10056146
O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3
InChI=1S/C21H20O11/c1-29-20-17(27)15-11(24)5-9(22)6-14(15)31-19(20)8-2-3-10(23)13(4-8)32-21-18(28)16(26)12(25)7-30-21/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16+,18-,21+/m1/s1

Mass Spectral Metadata

NameValue
Agilent 6530 Q-TOF
MS2
LC-ESI-QTOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C2_790
3.791 minutes
0.8126277109628047
0.4535361609183568
447.093
[M-H]-
0.6384801372117543 ppm
-2.854599999864149E-4 Da