Spectrum VF-NPL-QEHF001491 for 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0³,⁵]heptadeca-1(17),13,15-triene-2,11-dione

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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
C16H18O6
InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3
306.11033829599995
O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1
BVDHPBILFRQGEC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_429_p18_C10_POS_QEHF_177.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.009886835827856
0.6796536609900513
324.1441650390625
[M+NH4]+
14.6640212909704 ppm
-0.004753256937476635 Da