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3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001156

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001156 contains the MS2 mass spectrum of 3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) with the InChIkey...

Source: 3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C63H100O33/c1-23-43(91-49-39(76)34(71)27(68)19-85-49)45(93-54-47(80)62(84,21-66)22-87-54)42(79)51(88-23)94-46-35(72)28(69)20-86-53(46)96-56(83)63-13-12-57(2,3)14-25(63)24-8-9-31-58(4)15-26(67)48(61(7,55(81)82)32(58)10-11-59(31,5)60(24,6)16-33(63)70)95-52-41(78)44(37(74)30(18-65)90-52)92-50-40(77)38(75)36(73)29(17-64)89-50/h8,23,25-54,64-80,84H,9-22H2,1-7H3,(H,81,82)/t23-,25-,26-,27+,28-,29+,30+,31?,32?,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62+,63+/m0/s1
SMILES	[C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)CO)O
InChI Key	VCIIUHJUYQIBSQ-LOCYOFRUSA-N
Molecular Formula	C63H100O33
Exact Mass	1384.615 g/mol

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Additional Information

Field	Value
Data last updated	January 11, 2024
Metadata last updated	January 11, 2024
Created	January 11, 2024
Format	HTML
License	Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Id	d11194fa-9c08-4819-af24-398f86470811
Package id	msbnk-bs-bs001156
Resource type	HTML
State	active