Dataset
Chaetoglobosin A
Chemical Info
InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1 |
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SMILES | C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C |
InChI Key | OUMWCYMRLMEZJH-VOXRAUTJSA-N |
Molecular Formula | C32H36N2O5 |
Exact Mass | 528.262 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-AC000084 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:22:55.128817 |
MetadataModified | 2024-01-11T09:22:55.272145 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL472850 | ChEMBL |
10479331 | eMolecules |
HY-N6744 | MedChemExpress |
68798 | ChEBI |
MCULE-3611836443 | Mcule |
MTBLC68798 | Metabolights |
LMPK11000003 | LipidMaps |
DTXSID20891790 | EPA CompTox Dashboard |
ZINC000100064774 | ZINC |
15831130 | PubChem: Thomson Pharma |
6438437 | PubChem |
20172192 | NMRShiftDB |
CTOGBS | CCDC |
SCHEMBL33582 | SureChEMBL |
The data in this table is sourced from UniChem at EBI. |