(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid

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Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,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-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

ID: Reference8124

Other Names: Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-, (3β,5ξ,9ξ,18ξ)-

Formula: C47H74O17

Spectral Data

(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->3)-[β-D-xylopyranosyl-(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 8/1/2018 12:17:45 PM
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Identificators

InChI InChI=1S/C47H74O17/c1-21-28(49)30(51)32(53)39(60-21)62-34-33(54)35(37(55)56)63-40(36(34)64-38-31(52)29(50)24(48)20-59-38)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)/t21-,23?,24+,25?,26?,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChI Key CLQAMCIMWDLXGK-RHAWMLQDSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)C(=O)O)O)O)O)O
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Other Names Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-, (3β,5ξ,9ξ,18ξ)-

In Other Databases

ChemSpider 22913587
PubChem 45359811