Spectrum VF-NPL-QEHF015008 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
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
C12H22O11
342.116211524
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
DLRVVLDZNNYCBX-ZZFZYMBESA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C5_1_p7_F03_POS_QEHF_529.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.7800296737562125
0.5247004815733527
360.1500244140625
[M+NH4]+
13.236455961022575 ppm
-0.004767109937517944 Da