Spectrum VF-NPL-QEHF015274 for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-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
InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
C27H30O15
594.15847026
O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5
GXLQUHPXGLZNGE-BJBZVNFPSA-N

Mass Spectral Metadata

NameValue
25HCD
MX_C6_29_p23_D04_POS_QEHF_258.raw
24
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.613230663490945
0.4250214098405667
595.1657104492188
[M+H]+
1.2262312300283267 ppm
-7.298107811948285E-4 Da