Spectrum VF-NPL-QEHF004999 for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)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/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2
C26H28O14
564.147905576
O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5
MMDUKUSNQNWVET-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_274_p02_F10_POS_QEHF_1248.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9745332570241168
0.6857304443695852
565.1551513671875
[M+H]+
1.281433621757319 ppm
-7.242088124712609E-4 Da