Spectrum VF-NPL-QEHF006178 for (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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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/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1
C20H22O8
390.13146766399996
OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2
HSTZMXCBWJGKHG-BUFXCDORSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_428_p09_H10_POS_QEHF_136.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2756577005446865
0.39180473007857436
408.165283203125
[M+NH4]+
11.672871434804419 ppm
-0.004764460874980614 Da