Spectrum VF-NPL-QEHF000947 for rabelomycin

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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/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3
C19H14O6
338.079038168
O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13
JJOLHRYZQSDLSA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_170_p13_G08_POS_QEHF_224.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.732336191883129
0.5040713125641563
339.0863037109375
[M+H]+
2.077515531596764 ppm
-7.044570625112101E-4 Da