Spectrum VF-NPL-LTQ003256 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_POS_01.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.3135281262608591
0.7330940055401339
319.0917673746745
M-H
6346.420665553049 ppm
2.02509058667448 Da