1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->3)-β-D-xylopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose
1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->3)-β-D-xylopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose Structure
Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-Heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
ID: Reference8253
Other Names: β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-β-D-xylopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy]-28-oxoolean-12-en-28-yl]-
Formula: C53H84O22
Spectral Data
1-O-[(3β,5ξ,9ξ)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->3)-β-D-xylopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 2 |
| No. of Spectra | 1269 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/18/2018 11:48:11 AM |
Identificators
| InChI | InChI=1S/C53H84O22/c1-22-30(56)32(58)36(62)44(69-22)72-39-25(55)21-68-43(38(39)64)74-41-35(61)34(60)40(42(65)66)73-46(41)71-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-24-19-48(2,3)15-17-53(24,18-16-51(23,52)7)47(67)75-45-37(63)33(59)31(57)26(20-54)70-45/h9,22,24-41,43-46,54-64H,10-21H2,1-8H3,(H,65,66)/t22-,24-,25+,26+,27?,28?,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1 |
| InChI Key | GERYLLMWVVIZJZ-BNBPNVOJSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)O)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-β-D-xylopyranosyl-(1->2)-β-D-glucopyranuronosyl]oxy]-28-oxoolean-12-en-28-yl]- |