Dataset
Bassanolide
Chemical Info
InChI | InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1 |
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SMILES | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C |
InChI Key | QVZZPLDJERFENQ-NKTUOASPSA-N |
Molecular Formula | C48H84N4O12 |
Exact Mass | 908.609 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-AC000421 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:43.770646 |
MetadataModified | 2024-01-11T09:23:43.940002 |
MetadataPublished | 2017-07-07 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
89254632 | PubChem |
806ADE0Q38 | FDA SRS |
DTXSID40891833 | EPA CompTox Dashboard |
145108 | Rhea |
SCHEMBL14134043 | SureChEMBL |
J91.862H | Nikkaji |
70088064 | NMRShiftDB |
145108 | ChEBI |
MTBLC145108 | Metabolights |
The data in this table is sourced from UniChem at EBI. |