Spectrum VF-NPL-QEHF001743 for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-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/C21H22O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17-26,28-30H,6H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1
C21H22O11
450.116211524
O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1O)C4OC(CO)C(O)C(O)C4O
SPSWAOUJDYQZHR-OIKOUPSRSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_509_p18_C09_POS_QEHF_10.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.753133329068658
0.7653259379318734
473.1054382324219
[M+Na]+
1.1483520040894415 ppm
-5.432915781398151E-4 Da