Spectrum VF-NPL-QEHF015353 for 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-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
InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)25(20(17)36)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,26-,27+,28+/m1/s1
C28H32O17
640.163949564
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5
CEZKIFXYWPTANH-HGVYTWBRSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C6_36_p15_D04_POS_QEHF_248.raw
26
Arpana Vaniya
positive
ESI-QFT
Thermo Q Exactive HF
MS2
direct injection
4.332209298715313
0.6726044489556666
679.1270751953125
[M+K]+
199.04134826102904 ppm
-0.13517436868744426 Da