Spectrum VF-NPL-QEHF006995 for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-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/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1
C20H30O12
462.17372639999996
OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O
DORPKYRPJIIARM-GYAWPQPFSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_489_p16_B07_POS_QEHF_662.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4022795733172946
0.6019081973997855
485.1629333496094
[M+Na]+
1.1605387631802182 ppm
-5.630503906104423E-4 Da