Epicoccin a
-
Formula: C18H18N2O6S3
-
Molecular weight: 454.50
-
Smiles: C1C2C(C3C(C1=O)CC4(N3C(=O)C56CC7C(N5C4=O)C(C(CC7=O)SS6)O)S2)O
Epicoccin a
Names
-
Mycotoxin name: Epicoccin a
-
First synonym: Epicoccin a
-
Synonyms: epicoccin A,CHEMBL399159
Identifiers / External links
-
CAS: 952585-64-7
-
PubChem CID: 23642606
-
ChemSpiderID: 23310934
-
ChEMBL: CHEMBL399159
-
Chemical Entities of Biological Interest (CHEBI): CHEBI:219143
Structure
-
Smiles: C1C2C(C3C(C1=O)CC4(N3C(=O)C56CC7C(N5C4=O)C(C(CC7=O)SS6)O)S2)O
-
Isomeric smiles: C1[C@@H]2[C@@H]([C@@H]3[C@H](C1=O)C[C@@]4(N3C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H]([C@@H](CC7=O)SS6)O)S2)O
-
Inchi: InChI=1S/C18H18N2O6S3/c21-7-1-9-13(23)11-5(7)3-17(27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)29-28-10(14(12)24)2-8(6)22/h5-6,9-14,23-24H,1-4H2/t5-,6-,9+,10+,11-,12-,13-,14-,17+,18+/m0/s1
-
Inchikey: VZUJNQMBOQHGKN-DXOBHMFTSA-N
-
2D structure:
-
3D structure:
Physico-chemical properties
-
Formula: C18H18N2O6S3
-
Molecular weight: 454.50
-
Monoisotopic mass: 454.03269982
Select an endpoint:
| Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Category | Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Category | Sub category | Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Endpoint | Tool | Value | Unit | Comments | Reference |
|---|
Fungi
-
Fungi id Species 500 Epicoccum nigrum