Dataset
Enniatin A1
Chemical Info
InChI | InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 |
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SMILES | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C |
InChI Key | OWUREPXBPJFMOK-CIRFPNLUSA-N |
Molecular Formula | C35H61N3O9 |
Exact Mass | 667.441 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000440 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:24:11.112655 |
MetadataModified | 2024-01-11T09:24:11.294570 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
57339253 | PubChem |
64652 | ChEBI |
PD017801 | ProbesDrugs |
70012336 | NMRShiftDB |
39458RI529 | FDA SRS |
DTXSID50891864 | EPA CompTox Dashboard |
J497.182E | Nikkaji |
MTBLC64652 | Metabolights |
ZINC000087528960 | ZINC |
The data in this table is sourced from UniChem at EBI. |