(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(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-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

ID: Reference8238

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

Formula: C48H76O18

Spectral Data

(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->3)-[β-D-glucopyranosyl-(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 4
No. of Spectra 3324
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/12/2018 7:00:42 AM
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Identificators

InChI InChI=1S/C48H76O18/c1-21-28(50)30(52)32(54)39(61-21)64-35-34(56)36(38(57)58)65-41(37(35)66-40-33(55)31(53)29(51)24(20-49)62-40)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,42(59)60)18-16-46(22,47)7/h9,21,23-37,39-41,49-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)/t21-,23?,24+,25?,26?,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1
InChI Key HRDMCVCODUFPBQ-YULPUZKJSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)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-glucopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-, (3β,5ξ,9ξ,18ξ)-

In Other Databases

PubChem 45359810
ChemSpider 22913586