Spectrum VF-NPL-QTOF008851 for methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate

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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
ABJOCPBDVGJFLG-UHFFFAOYSA-N
C25H26O8
454.16276779199995
O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C
InChI=1S/C25H26O8/c1-14(2)5-7-16-11-15(6-9-18(16)26)13-25(24(30)32-4)21(22(31-3)23(29)33-25)17-8-10-19(27)20(28)12-17/h5-6,8-12,26-28H,7,13H2,1-4H3

Mass Spectral Metadata

NameValue
5.522 minutes
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C2_716
0.9908707740213338
0.553015508520366
453.1551
[M-H]-
0.8645869812773227 ppm
-3.9179199995942326E-4 Da