Spectrum VF-NPL-LTQ005935 for 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid

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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/C18H14O8/c19-11-2-1-7(4-12(11)20)15-9-6-14(22)13(21)5-8(9)3-10(17(23)24)16(15)18(25)26/h1-6,15-16,19-22H,(H,23,24)(H,25,26)
C18H14O8
358.068867408
O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O
WJMFXQBNYLYADA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_885_p12_E02_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
356.99446541922435
M-H
188.03089481189787 ppm
-0.06712598877567189 Da