Dataset
Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR)
Chemical Info
InChI | InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 |
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SMILES | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)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)CO)O)O)O |
InChI Key | RROGHRHLBLVQSG-UUWFFIQNSA-N |
Molecular Formula | C41H66O13 |
Exact Mass | 766.450 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003699 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:20.324797 |
MetadataModified | 2024-01-11T12:34:20.502384 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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PD121667 | ProbesDrugs |
60069467 | NMRShiftDB |
C17547 | KEGG Ligand |
CHEMBL537960 | ChEMBL |
MolPort-046-836-952 | MolPort |
81174 | ChEBI |
HY-N6919 | MedChemExpress |
13878151 | PubChem |
909OGZ2782 | FDA SRS |
J39.946I | Nikkaji |
The data in this table is sourced from UniChem at EBI. |