Dataset
Enniatin B1
Chemical Info
InChI | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/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(C)C)C)C(C)C)C(C)C)C)C(C)C |
InChI Key | UQCSETXJXJTMKO-UMURLBKASA-N |
Molecular Formula | C34H59N3O9 |
Exact Mass | 653.425 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-AC000465 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:24:18.687649 |
MetadataModified | 2024-01-11T09:24:18.846392 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
J497.183C | Nikkaji |
11262300 | PubChem |
70007143 | NMRShiftDB |
16347740 | PubChem: Thomson Pharma |
I1MZD05X9S | FDA SRS |
PD017869 | ProbesDrugs |
DTXSID70891861 | EPA CompTox Dashboard |
ZINC000049823175 | ZINC |
CB12079102 | ChemicalBook |
HY-N3807 | MedChemExpress |
CHEMBL446318 | ChEMBL |
The data in this table is sourced from UniChem at EBI. |