Spectrum VF-NPL-QTOF003551 for 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-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
O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C
OXNYNKGAOAFFBD-AHZIVMAWSA-N
C17H24O12
420.12677620799997
InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3/t9-,10-,11+,12-,14+,15+,16-,17-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_504
0.404 minutes
0.3977774219391772
0.20441715776665606
421.1355
[M+H]+
1.7899037246012253 ppm
7.537920000117992E-4 Da