(3β,5ξ,9ξ,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid
(3β,5ξ,9ξ,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid Structure
Systematic / IUPAC Name: (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-Acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
ID: Reference8184
Other Names: Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-β-D-xylopyranosyl-(1->2)-O-6-deoxy-β-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-, (3β,5ξ,9ξ,18ξ)-
Formula: C49H79NO17
Spectral Data
(3β,5ξ,9ξ,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-β-D-glucopyranosyl]oxy}olean-12-en-28-oic 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 | 1 |
| No. of Spectra | 155 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/29/2018 12:49:40 PM |
Identificators
| InChI | InChI=1S/C49H79NO17/c1-22-33(54)37(58)39(67-41-38(59)34(55)26(52)20-62-41)42(64-22)63-21-27-35(56)36(57)32(50-23(2)51)40(65-27)66-31-13-14-46(7)28(45(31,5)6)12-15-47(8)29(46)11-10-24-25-18-44(3,4)16-17-49(25,43(60)61)30(53)19-48(24,47)9/h10,22,25-42,52-59H,11-21H2,1-9H3,(H,50,51)(H,60,61)/t22-,25?,26-,27-,28?,29?,30?,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1 |
| InChI Key | MIPXDZVPQOJPHM-RGYKTBPFSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)OC8C(C(C(CO8)O)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-β-D-xylopyranosyl-(1->2)-O-6-deoxy-β-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-, (3β,5ξ,9ξ,18ξ)- |