1-O-{(3β,5ξ,9ξ,18ξ)-3-[(3-O-Hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}hexopyranose
1-O-{(3β,5ξ,9ξ,18ξ)-3-[(3-O-Hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}hexopyranose Structure
Systematic / IUPAC Name: 6-({(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-Heptamethyl-8a-[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)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
ID: Reference7994
Other Names: Hexopyranose, 1-O-{(3β,5ξ,9ξ,18ξ)-3-[(3-O-hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-
Formula: C48H76O19
Spectral Data
1-O-{(3β,5ξ,9ξ,18ξ)-3-[(3-O-Hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}hexopyranose 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 | 1690 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 5/22/2018 1:01:18 PM |
Identificators
| InChI | InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,45-,46+,47+,48-/m0/s1 |
| InChI Key | QZMAEZWZCGBZFK-UOWPQPKISA-N |
| Canonical SMILES | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
| CAS | |
| Splash | |
| Other Names | Hexopyranose, 1-O-{(3β,5ξ,9ξ,18ξ)-3-[(3-O-hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}- |