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3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001202

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001202 contains the MS2 mass spectrum of 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR) with the InChIkey...

Source: 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C44H68O16/c1-39(2)12-14-44(38(55)60-37-32(53)31(52)30(51)25(19-45)57-37)15-13-42(6)21(22(44)17-39)8-9-27-41(5)18-23(46)35(40(3,4)26(41)10-11-43(27,42)7)59-36-33(54)34(24(47)20-56-36)58-29(50)16-28(48)49/h8,22-27,30-37,45-47,51-54H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,41-,42+,43+,44-/m0/s1
SMILES	[C@H]1([C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(CC(O)=O)=O)O)O
InChI Key	SEQLVCABILROHV-BAEYDANMSA-N
Molecular Formula	C44H68O16
Exact Mass	852.451 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	2194d668-3cb1-440b-9234-830d0efd408e
Package id	msbnk-bs-bs001202
Resource type	HTML
State	active