ZER

(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

Created: 2014-10-16
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count46
Aromatic Bond Count6
2D diagram of ZER
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Chemical Component Summary

Name(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
SynonymsZearalenone
Systematic Name (OpenEye OEToolkits)(2E,11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
FormulaC18 H22 O5
Molecular Weight318.364
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C
SMILESCACTVS3.385C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
SMILESOpenEye OEToolkits1.7.6CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O
Canonical SMILESCACTVS3.385 C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 MBMQEIFVQACCCH-QBODLPLBSA-N

Related Resource References

Resource NameReference
PubChem 5281576
ChEMBL CHEMBL454173
ChEBI CHEBI:10106
CCDC/CSD ZEARLN01
COD 2005782