Spectrum VF-NPL-QEHF002560 for arctigenin

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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/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
C21H24O6
372.15728848799995
O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
NQWVSMVXKMHKTF-JKSUJKDBSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_99_p25_E04_NEG_QEHF_120.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.700883929395318
0.31781184907653426
371.1499938964844
[M-H]-
0.05009164997886651 ppm
-1.8591515583921137E-5 Da