Spectrum VF-NPL-LTQ003881 for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-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/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3
C17H14O8
346.06886740799996
O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3
GLMWHQIFJIURES-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C4_58_p21_A02_iTree_POS_09.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9984952162261629
0.9088695134082992
425.19508870442706
M-H
188462.8948574983 ppm
80.1334972964271 Da