Spectrum VF-NPL-QEHF005167 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
35HCD
MX_C2_300_p10_E09_NEG_QEHF_1350.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2296501074971573
0.4166123338641238
301.0353698730469
[M-H]-
0.02254536775872998 ppm
-6.786953122173145E-6 Da