Dataset
Enniatin A
Chemical Info
InChI | InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/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@@H](C)CC)C)C(C)C |
InChI Key | TWHBYJSVDCWICV-BHZTXFQCSA-N |
Molecular Formula | C36H63N3O9 |
Exact Mass | 681.456 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000449 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:22:46.327724 |
MetadataModified | 2024-01-11T09:22:46.486715 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
64651 | ChEBI |
59877B2B5T | FDA SRS |
PD017802 | ProbesDrugs |
70012928 | NMRShiftDB |
MTBLC64651 | Metabolights |
ZINC000026977193 | ZINC |
57339252 | PubChem |
The data in this table is sourced from UniChem at EBI. |