Spectrum VF-NPL-QEHF011222 for Emodin

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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/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
C15H10O5
270.05282342
O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C
RHMXXJGYXNZAPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
11
45HCD
NP_C2_12_p1_A09_POS_QEHF_1906.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.622089966271859
0.6432167900281538
288.0866394042969
[M+NH4]+
16.536746421083603 ppm
-0.004764015703131008 Da