Spectrum CCMSLIB00000852437 for NCGC00384617-01_C27H44O16_(1S,4aS,6S,7R,7aS)-4-({[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

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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/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1
C27H44O16
624.262935328
O=C(OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4CC(O)C(CO)C14)CC(C)C
AKTRFOPOAKDICT-GHHIWPQQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
624.263
1
positive
C9_RC9_01_8022.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.245358738803617
0.5763162290007027
647.252
[M+Na]+
1.0897270307308375 ppm
-7.053280000945961E-4 Da