Spectrum CCMSLIB00005464238 for 3-DEHYDROSHIKIMATE

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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
2922-42-1
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)
C7H8O5
172.03717335599998
O=C(O)C1=CC(=O)C(O)C(O)C1
SLWWJZMPHJJOPH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
172.037
-1
MSV000084479/peak/mzXML/GNPS00005_D12_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
2.031596655424759
0.4849078934943764
171.03
[M-H]-
0.6001520201655989 ppm
1.0264400000892238E-4 Da