Spectrum VF-NPL-QEHF020960 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
45HCD
MX_UC_1946_p25_B05_8.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.586188228432816
0.6021299787027357
368.1339721679688
[M+NH4]+
12.97182110918269 ppm
-0.004775368031175731 Da