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3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]R...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001178

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001178 contains the MS2 mass spectrum of 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Zanhic acid (NMR) with the InChIkey...

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

Chemical Info

molecular Image

InChI	InChI=1S/C69H110O38/c1-23-49(101-55-45(87)36(78)27(74)20-94-55)50(102-56-46(88)37(79)28(75)21-95-56)48(90)58(97-23)103-51-38(80)29(76)22-96-59(51)107-63(93)69-13-12-64(2,3)14-25(69)24-8-9-33-65(4)15-26(73)54(68(7,62(91)92)34(65)10-11-66(33,5)67(24,6)16-35(69)77)106-61-53(44(86)41(83)32(19-72)100-61)105-60-52(43(85)40(82)31(18-71)99-60)104-57-47(89)42(84)39(81)30(17-70)98-57/h8,23,25-61,70-90H,9-22H2,1-7H3,(H,91,92)/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-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67+,68-,69+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI Key	URKMZZGUNQJOJQ-IZMRLMBRSA-N
Molecular Formula	C69H110O38
Exact Mass	1546.668 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	56e7838d-c263-4a7d-8003-386f7a80b9e2
Package id	msbnk-bs-bs001178
Resource type	HTML
State	active