Spectrum VF-NPL-QTOF008437 for Melibiose

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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
DLRVVLDZNNYCBX-ABXHMFFYSA-N
C12H22O11
342.116211524
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
120_80
0.272 minutes
0.4247708394534859
0.2370691193480843
365.1046
[M+Na]+
3.783912884170465 ppm
-0.0013815240000099038 Da