Spectrum VF-NPL-LTQ005976 for 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

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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/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3
C12H14O5
238.08412354799998
O=C1C2=C(O)C(=C(OC)C=C2C(O)CC1)CO
NXSUIALRPVXVTA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_971_p13_C03_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6634383646915125
0.4785696193379643
237.06400060172032
M-H
54.19189015226905 ppm
-0.012846946279665872 Da