(3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid
(3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid Structure
Systematic / IUPAC Name: 6-[[(3S,6aR,6bS,8aR,14bR)-9-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
ID: Reference8222
Other Names: Hexopyranosiduronic acid, (3β,5ξ,9ξ,18ξ)-22-hydroxyolean-12-en-3-yl O--6-deoxyhexopyranosyl-(1->2)-O-pentopyranosyl-(1->2)-
Formula: C47H76O16
Spectral Data
(3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid 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 | 3023 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 9/27/2018 12:35:19 PM |
Identificators
| InChI | InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20H2,1-9H3,(H,56,57)/t21?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44+,45-,46+,47+/m0/s1 |
| InChI Key | AVJNWIDNAJCPRK-AHDPYWBXSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | Hexopyranosiduronic acid, (3β,5ξ,9ξ,18ξ)-22-hydroxyolean-12-en-3-yl O--6-deoxyhexopyranosyl-(1->2)-O-pentopyranosyl-(1->2)- |