Spectrum CCMSLIB00000853772 for NCGC00380737-01_C17H26O11_Methyl (1S,4aS,6R,7R,7aR)-1-(beta-D-glucopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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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/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1
C17H26O11
406.147511652
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C
QDEYKGKBMCIYCT-PHINXLAUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
406.148
1
positive
G3_RG3_01_7978.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.4695364750121382
0.3546919354688793
429.137
[M+Na]+
0.6563218739293049 ppm
-2.816520000124001E-4 Da