Spectrum VF-NPL-QEHF000945 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
338.07903816799995
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
65HCD
8
MX_C1_170_p13_G08_POS_QEHF_222.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.6938847105056345
0.7734929995020015
361.0682373046875
[M+Na]+
1.5810399627972367 ppm
-5.70863312475467E-4 Da