Spectrum CCMSLIB00000852421 for NCGC00169148-03_C22H26O12_Benzoic acid, 4-hydroxy-, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester

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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/C22H26O12/c23-8-11-7-14(33-19(29)10-1-3-12(25)4-2-10)22(30)5-6-31-20(15(11)22)34-21-18(28)17(27)16(26)13(9-24)32-21/h1-7,13-18,20-21,23-28,30H,8-9H2
C22H26O12
482.14242627199997
O=C(OC1C=C(CO)C2C(OC=CC12O)OC3OC(CO)C(O)C(O)C3O)C4=CC=C(O)C=C4
RUMMZUFGTMKLMC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
482.142
1
positive
E11_GE11_01_7918.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.001313996550128
0.630240314117714
505.132
[M+Na]+
0.38855586259116487 ppm
-1.962719999824003E-4 Da