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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001223

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001223 contains the MS2 mass spectrum of 3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)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-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C74H118O42/c1-26-48(109-57-46(92)49(31(82)21-101-57)110-63-54(94)72(99,22-78)24-103-63)50(111-64-55(95)73(100,23-79)25-104-64)47(93)59(105-26)112-51-38(84)30(81)20-102-60(51)116-66(98)74-13-12-67(2,3)14-28(74)27-8-9-35-68(4)15-29(80)56(71(7,65(96)97)36(68)10-11-69(35,5)70(27,6)16-37(74)83)115-62-53(44(90)41(87)34(19-77)108-62)114-61-52(43(89)40(86)33(18-76)107-61)113-58-45(91)42(88)39(85)32(17-75)106-58/h8,26,28-64,75-95,99-100H,9-25H2,1-7H3,(H,96,97)/t26-,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-,62-,63-,64-,68+,69+,70+,71-,72+,73+,74+/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[C@@H]9OC[C@@]([C@H]9O)(CO)O)O)O[C@@H]%10OC[C@]([C@H]%10O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O[C@@H]%12O[C@@H]([C@H]([C@@H]([C@H]%12O[C@@H]%13O[C@@H]([C@H]([C@@H]([C@H]%13O)O)O)CO)O)O)CO)O)O)CO)O
InChI Key	VNHLGJLOJBJFGV-OMOYKTNYSA-N
Molecular Formula	C74H118O42
Exact Mass	1678.710 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	3a7427d5-a9a5-4939-970b-c1789fe9aafc
Package id	msbnk-bs-bs001223
Resource type	HTML
State	active