Spectrum VF-NPL-QEHF020953 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
350.100167536
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_4.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7806231608141667
0.6396131331342492
373.0893859863281
[M+Na]+
1.4783311791440255 ppm
-5.515496719112889E-4 Da