Spectrum MetaboBASE1036 for 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic 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
InChI=1S/C57H90O27/c1-23-39(80-44-36(67)32(63)27(61)19-75-44)40(81-48-42(70)57(74,21-59)22-77-48)38(69)46(78-23)82-41-33(64)28(62)20-76-47(41)84-50(73)56-14-12-51(2,3)16-25(56)24-8-9-30-52(4)17-26(60)43(83-45-37(68)35(66)34(65)29(18-58)79-45)55(7,49(71)72)31(52)10-11-54(30,6)53(24,5)13-15-56/h8,23,25-48,58-70,74H,9-22H2,1-7H3,(H,71,72)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55-,56-,57+/m0/s1
ADIBRWUTYMYVDH-DUIVSVLLSA-N
C57H90O27
1206.56694762
O=C(O)C1(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(OC%10OCC(O)(CO)C%10O)C8O)CCC54C

Mass Spectral Metadata

NameValue
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
63.9592
106.599
0.0098
2014-02-20 15:54:38+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
808.2
C:\Data\2014Feb20 Lignin extr LCMSMS\CCR1 20634 leaf WT-1 MSMS.d
2.4622454536984146
0.7104538611004197
1205.562
[M-H]-
1.931364790762135 ppm
0.002328379999880781 Da