Spectrum VF-NPL-QTOF006053 for [(E)-3-acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate

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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
RAZHULSADOGMPF-BQYQJAHWSA-N
C16H22O8
342.13146766399996
O=C1OC(CC=C1)C(O)C(O)C=CC(OC(=O)C)C(OC(=O)C)C
InChI=1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C1_411
2.1543 minutes
0.8120762207524113
0.4532283683714972
365.1196
[M+Na]+
4.485280987342823 ppm
-0.0016376639999862164 Da