Spectrum VF-NPL-QEHF003771 for aucubin

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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/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
C15H22O9
346.126382284
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
RJWJHRPNHPHBRN-FKVJWERZSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_138_p04_B08_POS_QEHF_454.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.641182042804913
0.788870936579334
385.0895385742188
[M+K]+
350.94100525696047 ppm
-0.1351437097811754 Da