Spectrum VF-NPL-QEHF020950 for methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate

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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/C17H18O8/c1-8-17(23)14(20)10-4-3-5-11(18)13(10)15(21)16(17,22)7-9(25-8)6-12(19)24-2/h3-5,8-9,18,22-23H,6-7H2,1-2H3
C17H18O8
350.10016753599996
O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1
HILBWEPXZDMOAE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1946_p25_B05_9.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4558020953196893
0.6197693040938447
349.0928955078125
[M-H]-
0.011377523241835224 ppm
3.971812532199692E-6 Da