Spectrum VF-NPL-QEHF015564 for myricitrin

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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
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
C21H20O12
464.09547607999997
O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4
DCYOADKBABEMIQ-OWMUPTOHSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C6_6_p5_F11_POS_QEHF_276.raw
28
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.314666580450724
0.6602153465378472
487.0846862792969
[M+Na]+
1.1492882426493498 ppm
-5.598007031153429E-4 Da