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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001177

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001177 contains the MS mass spectrum of 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(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)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C69H110O38/c1-24-47(101-54-44(86)36(78)28(75)20-94-54)48(102-60-52(89)68(93,22-73)23-96-60)46(88)56(97-24)103-49-37(79)29(76)21-95-57(49)107-62(92)69-13-12-63(2,3)14-26(69)25-8-9-33-64(4)15-27(74)53(67(7,61(90)91)34(64)10-11-65(33,5)66(25,6)16-35(69)77)106-59-51(43(85)40(82)32(19-72)100-59)105-58-50(42(84)39(81)31(18-71)99-58)104-55-45(87)41(83)38(80)30(17-70)98-55/h8,24,26-60,70-89,93H,9-23H2,1-7H3,(H,90,91)/t24-,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-,64+,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@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI Key	QSAJFYGMYZDTSH-SUYAQSJUSA-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	2af220a8-c0aa-4abe-9bbe-d2716f3f4416
Package id	msbnk-bs-bs001177
Resource type	HTML
State	active