Spectrum VF-NPL-QEHF005177 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
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-
C15H10O7
302.04265266
O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3
ACAAVKGSTVOIQB-BASWHVEKSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_300_p10_E09_POS_QEHF_1346.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.223985665558202
0.5636031376370669
320.0764770507812
[M+NH4]+
14.857727948762374 ppm
-0.00475560921881879 Da