Spectrum VF-NPL-QTOF004582 for 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-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=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C
InChI=1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3
UTMLPTPULBHGMZ-UHFFFAOYSA-N
C15H16O6
292.09468823199995

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_UC_15
2.5687 minutes
3.277809317942402
0.8467163830311348
291.0878
[M-H]-
1.3321341535193219 ppm
3.8776800005280165E-4 Da