Spectrum CCMSLIB00000852363 for NCGC00180458-02_C18H24O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)-

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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/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
C18H24O12
432.12677620799997
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C
DGDWCRWJRNMRKX-DILZHRMZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
432.127
1
positive
C10_GC10_01_7904.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.680486336902425
0.5118907754405436
450.161
[M+NH4]+
9.677000006642395 ppm
-0.004356207999990147 Da