Spectrum CCMSLIB00000577925 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
439774
C7H8O5
172.03717335599998
O=C(O)C1=CC(=O)C(O)C(O)C1
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)/t5-,6-/m1/s1
SLWWJZMPHJJOPH-PHDIDXHHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
172.037
0
IROA_PLATE_pos_2_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
2.9107803540536925
0.6468674382487948
173.04
[M+H]+
29.723509015202946 ppm
-0.0051433559999907175 Da