Neocyclocitrinol b
-
Formula: C25H36O4
-
Molecular weight: 400.50
-
Smiles: CC(C(C=C(C)C1CCC2C1(CCC3C2=CC(=O)C4CC(CC=C3C4)O)C)O)O
Neocyclocitrinol b
Names
-
Mycotoxin name: Neocyclocitrinol b
-
First synonym: Neocyclocitrinol b
-
Synonyms: Neocyclocitrinol B,CHEMBL497296
Identifiers / External links
-
CAS: 1042417-82-2
-
PubChem CID: 44587548
-
ChemSpiderID: 24708337
-
ChEMBL: CHEMBL497296
-
Chemical Entities of Biological Interest (CHEBI): CHEBI:205937
Structure
-
Smiles: CC(C(C=C(C)C1CCC2C1(CCC3C2=CC(=O)C4CC(CC=C3C4)O)C)O)O
-
Isomeric smiles: C[C@@H]([C@H](/C=C(\C)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)C)O)O
-
Inchi: InChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17-,18-,19+,21+,22-,23-,25+/m0/s1
-
Inchikey: HDGOYEAHQQCXLC-NRSDQUKKSA-N
-
2D structure:
-
3D structure:
Physico-chemical properties
-
Formula: C25H36O4
-
Molecular weight: 400.50
-
Monoisotopic mass: 400.26135963
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 770 Penicillium citrinum HGY1-5