Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Lobaric acid 522-53-2 73157
Structure Other Information
Canonical SMILES CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC
Iso SMILES CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC
InChI InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
InChI Key JHEWMLHQNRHTQX-UHFFFAOYSA-N
Formula C25H28O8
Mol Weight 456.485
XlogP3 6.1
Charge 0

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Synonyms Information
CAS Name 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid
IUPAC Name 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Openeye Name 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Systematic Name 9-methoxy-3-oxidanyl-6-oxidanylidene-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Tratitional Name 9-methoxy-3-oxidanyl-6-oxidanylidene-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid