Spectrum MetaboBASE1156 for 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E

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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
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CROUPKILZUPLQA-SXXIBTJASA-N
C48H76O18
940.503165592
O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CC(=O)C6(C)CCC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O

Mass Spectral Metadata

NameValue
3-Rha-Gal-GluA-Soyasaponenol E
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
53.9815
89.9692
0.014
2014-12-12 20:57:07+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1123.2
C:\Data\Noble-Bruker MS libr eval complex mix\2014Dec_A17 aer rt mix MSMS_1-A,2_01_1447.d
1.9641161129240465
0.4970880696848541
939.4902
[M-H]-
6.056041883090783 ppm
-0.005689591999953336 Da