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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-BS001184

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001184 contains the MS2 mass spectrum of 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic 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 Medicagenic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C69H110O37/c1-25-47(100-54-44(85)36(77)29(75)21-93-54)48(101-60-52(88)69(92,23-73)24-95-60)46(87)56(96-25)102-49-37(78)30(76)22-94-57(49)106-62(91)68-14-12-63(2,3)16-27(68)26-8-9-34-64(4)17-28(74)53(67(7,61(89)90)35(64)10-11-66(34,6)65(26,5)13-15-68)105-59-51(43(84)40(81)33(20-72)99-59)104-58-50(42(83)39(80)32(19-71)98-58)103-55-45(86)41(82)38(79)31(18-70)97-55/h8,25,27-60,70-88,92H,9-24H2,1-7H3,(H,89,90)/t25-,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@@]34CC[C@@]5(C(=CCC6[C@]5(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@@H]3CC(CC4)(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	XZNDCLRCHSKEES-KTAVYKHVSA-N
Molecular Formula	C69H110O37
Exact Mass	1530.673 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	52ac420c-e8a1-4e08-b1ff-733c9e003e37
Package id	msbnk-bs-bs001184
Resource type	HTML
State	active