Spectrum VF-NPL-QTOF006910 for Bracteatin

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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
ACAAVKGSTVOIQB-BASWHVEKSA-N
C15H10O7
302.04265266
O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3
InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_300
1.9885 minutes
1.423342343840914
0.5133622352366402
303.0482
[M+H]+
7.994305856227688 ppm
-0.0024226599999792597 Da