ZER
Summary
| Name: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| Synonyms: | Zearalenone |
| Formula: | C18 H22 O5 |
| Formal charge: | 0 |
| Formula weight: | 318.364 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| OpenEye OEToolkits | 1.7.6 | (2E,11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C |
| InChI | InChI | 1.03 | InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | MBMQEIFVQACCCH-QBODLPLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O |
