CHEBI:144148 - 3-Chlorodivaricatic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-Chlorodivaricatic acid
ChEBI ID CHEBI:144148
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C21H23ClO7
Net Charge 0
Average Mass 422.857
Monoisotopic Mass 422.113
InChI InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)
InChIKey WVJIULQLWBXJKO-UHFFFAOYSA-N
SMILES ClC1=C(O)C(=C(CCC)C=C1OC)C(=O)OC2=CC(O)=C(C(=O)O)C(=C2)CCC
ChEBI Ontology
Outgoing 3-Chlorodivaricatic acid (CHEBI:144148) is a carbonyl compound (CHEBI:36586)