Spectrum VF-NPL-QEHF022279 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
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
C17H24O12
420.12677620799997
O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C
OXNYNKGAOAFFBD-AHZIVMAWSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_504_p7_H04_POS_QEHF_46.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.969296539892367
0.7750214264365365
438.1605834960938
[M+NH4]+
10.892608979345164 ppm
-0.004772711906184668 Da