Dataset

3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR)

Chemical Info

InChI	InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-39-34(59)32(57)29(54)24(18-50)65-39)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(52)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-40-35(60)36(30(55)25(19-51)66-40)67-38-33(58)31(56)28(53)23(17-49)64-38/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,44+,45+,46+,47-,48-/m0/s1
SMILES	O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]38[C@H](C2=CC[C@H]4[C@@]([C@]2(C)CC3)(C)CC[C@@H]5[C@]4(C)C[C@@H]([C@@H]([C@]5(C(=O)O)C)O[C@H]7[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](CO)O7)O)CC(C)(C)CC8
InChI Key	SMFAQKPDVMYQGA-GRUAOQMWSA-N
Molecular Formula	C48H76O21
Exact Mass	988.488 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001142
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:25.015535
MetadataModified	2024-01-11T12:33:25.196198
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables