(3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)hexopyranosyl-(1->2)-β-D-glucopyranosiduronic acid

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Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-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-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

ID: Reference8183

Other Names: β-D-Glucopyranosiduronic acid, (3β,5ξ,9ξ,18ξ)-22-hydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-hexopyranosyl-(1->2)-

Formula: C48H78O17

Spectral Data

(3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)hexopyranosyl-(1->2)-β-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 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 8/29/2018 11:35:12 AM
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Identificators

InChI InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,23?,24?,25?,26?,27?,28-,29-,30?,31+,32?,33-,34-,35+,36-,37?,38+,40-,41?,42+,45+,46-,47+,48+/m0/s1
InChI Key ISTWCKNDZOSMPU-VHPXJMBUSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
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Other Names β-D-Glucopyranosiduronic acid, (3β,5ξ,9ξ,18ξ)-22-hydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-hexopyranosyl-(1->2)-

In Other Databases

ChemSpider 22913504
PubChem 44715814