Spectrum VF-NPL-QEHF012230 for (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-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/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m1/s1
C16H14O7
318.073952788
O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C
KPCWWZLBHGSXPW-CVEARBPZSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C3_191_p22_H03_NEG_QEHF_16.raw
20
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.1570341570545613
0.5328997033572311
317.0666809082031
[M-H]-
0.01299475276930783 ppm
4.1202031297871144E-6 Da