Spectrum VF-NPL-QEHF002402 for 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-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
InChI=1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3
C11H12O6
240.06338810399998
O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12
ZLLQQKITWRWKTD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_617_p20_D10_NEG_QEHF_498.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7385834376928748
0.3297143150466009
239.0561065673828
[M-H]-
0.023160325248428728 ppm
-5.536617180723624E-6 Da