Spectrum VF-NPL-LTQ003258 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
35
MX_C3_191_p22_H03_iTree_NEG_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0948591581639973
0.996583753392507
317.16092331345016
M-H
297.1568012400318 ppm
0.09424652545015988 Da