Spectrum CCMSLIB00000851019 for NCGC00381133-01_C17H28O12_

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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
n/a
n/a
InChI=1S/C17H28O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h3,7-14,16-24H,4-5H2,1-2H3/b6-3+
C17H28O12
424.15807633599997
O=C(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC)C
ZMIQCOSRPMWYLS-ZZXKWVIFSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
424.158
1
negative
A7_RA7_01_8257.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.882492942191729
0.6789658080521204
469.156
[M+FA-H]-