β-D-Glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2β,3β,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose
β-D-Glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2β,3β,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose Structure
Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-Acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b
ID: Reference8112
Other Names:
β-D-Glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2β,3β,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose;
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-Acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,;
NP-019256
Formula: C61H94O30
Spectral Data
β-D-Glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2β,3β,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose 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 | 3 |
| No. of Spectra | 1680 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 7/30/2018 6:42:16 AM |
Identificators
| InChI | InChI=1S/C61H94O30/c1-23-32(66)41(86-48-37(71)34(68)33(67)29(20-62)85-48)39(73)50(82-23)89-44-43(88-52-45(74)61(80,21-63)22-81-52)40(84-25(3)64)24(2)83-51(44)91-54(79)60-16-14-55(4,5)18-27(60)26-10-11-30-56(6)19-28(65)46(90-49-38(72)35(69)36(70)42(87-49)47(75)76)59(9,53(77)78)31(56)12-13-58(30,8)57(26,7)15-17-60/h10,23-24,27-46,48-52,62-63,65-74,80H,11-22H2,1-9H3,(H,75,76)(H,77,78)/t23-,24+,27-,28-,29+,30?,31?,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44+,45-,46-,48-,49-,50-,51-,52-,56+,57+,58+,59-,60-,61+/m0/s1 |
| InChI Key | XNRKDQAHYBHQDY-XYSYQHEKSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)(C)C)C)OC(=O)C)OC9C(C(CO9)(CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
| CAS | |
| Splash | |
| Other Names |
β-D-Glucopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-4-O-acetyl-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2β,3β,5ξ,9ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose; (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-Acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,; NP-019256 |