Spectrum VF-NPL-QEHF000944 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_222.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.669981384984903
0.7675210511072502
361.0682373046875
[M+Na]+
1.5810399629546679 ppm
-5.708633125323104E-4 Da