(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid
(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid Structure
Systematic / IUPAC Name: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
ID: Reference8152
Other Names: Olean-12-en-28-oic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-23-hydroxy-, (3β,5ξ,9ξ)-
Formula: C42H68O14
Spectral Data
(3β,5ξ,9ξ)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-23-hydroxyolean-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 | 8/20/2018 9:14:19 AM |
Identificators
| InChI | InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25?,26?,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1 |
| InChI Key | WCMJLEULXWUCRF-QGHRCVSFSA-N |
| Canonical SMILES | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
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| Splash | |
| Other Names | Olean-12-en-28-oic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-23-hydroxy-, (3β,5ξ,9ξ)- |