(3β,5ξ,9ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-galactopyranosyl-α-D-glucopyranosiduronic acid

Systematic / IUPAC Name: (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

ID: Reference8080

Other Names: Olean-12-en-28-oic acid, 3-[(3-O-β-D-galactopyranosyl-α-D-glucopyranuronosyl)oxy], (3β,5ξ,9ξ)-

Formula: C42H66O14

Spectral Data

(3β,5ξ,9ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-galactopyranosyl-α-D-glucopyranosiduronic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 6/15/2018 12:07:06 PM
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Identificators

InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23?,24?,25-,26-,27-,28+,29-,30+,31-,32-,34-,35?,39-,40+,41+,42-/m0/s1
InChI Key BQPYEFAVIPEQIK-XLZBYWMYSA-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)O)C
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Other Names Olean-12-en-28-oic acid, 3-[(3-O-β-D-galactopyranosyl-α-D-glucopyranuronosyl)oxy], (3β,5ξ,9ξ)-

In Other Databases

ChemSpider 22943551
PubChem 45783110