Spectrum CCMSLIB00000849999 for NCGC00384772-01_C23H26O12_6-Hydroxy-1-{[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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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/C23H26O12/c1-9-14(25)6-12-13(20(29)30)7-33-22(16(9)12)35-23-19(28)18(27)17(26)15(34-23)8-32-21(31)10-2-4-11(24)5-3-10/h2-5,7,12,14-19,22-28H,1,6,8H2,(H,29,30)/t12?,14?,15-,16?,17-,18+,19-,22?,23+/m1/s1
C23H26O12
494.14242627199997
O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C(=C)C(O)CC14
AEYUKLGVHVHAGC-LBOYDTAGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
MS2
isolated
Maxis II HD Q-TOF Bruker
494.142
1
positive
A9_RA9_01_8010.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.4824980549717726
0.5530628570654113
517.132
[M+Na]+
0.3795394600203502 ppm
-1.9627200003924372E-4 Da