Spectrum VF-NPL-QEHF024901 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
358.06886740799996
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
35HCD
MX_UC_885_p12_E02_POS_QEHF_1376.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.402186219689263
0.7132857711108054
376.1026916503906
[M+NH4]+
12.644838005520812 ppm
-0.004755757609359534 Da