<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4186</id>
  <title>T3D4132</title>
  <common-name>Acromelic acid A</common-name>
  <description>Acromelic acid A, one of the kainoids of natural origin, is a unique and potent excitotoxic glutamate analogue. It has also been shown to directly activate non-N-methyl-D-aspartate receptors on cultured spinal neurons to induce neuronal death  (A3252).</description>
  <cas>86630-09-3</cas>
  <pubchem-id>108086</pubchem-id>
  <chemical-formula>C13H14N2O7</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:29:26Z</created-at>
  <updated-at type="dateTime">2026-04-05T15:27:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19949</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[H][C@@]1(NC[C@]([H])(C2=C(O)N=C(C=C2)C(O)=O)[C@]1([H])CC(O)=O)C(O)=O</moldb-smiles>
  <moldb-formula>C13H14N2O7</moldb-formula>
  <moldb-inchi>InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1</moldb-inchi>
  <moldb-inchikey>CWXNEBSQRIECMV-PJKMHFRUSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">310.2595</moldb-average-mass>
  <moldb-mono-mass type="decimal">310.080100812</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>97186</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003092</chemdb-id>
  <dsstox-id>DTXSID70897146</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075515</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>157.04999999999998</moldb-polar-surface-area>
  <moldb-refractivity>70.39059999999999</moldb-refractivity>
  <moldb-polarizability>28.390645511404678</moldb-polarizability>
  <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count>
  <moldb-acceptor-count>9</moldb-acceptor-count>
  <moldb-donor-count>5</moldb-donor-count>
  <moldb-pka-strongest-acidic>0.7132616380723609</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>11.926437185303916</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-2</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>-1.25</moldb-alogps-logp>
  <moldb-alogps-logs>-2.05</moldb-alogps-logs>
  <moldb-alogps-solubility>2.77e+00 g/l</moldb-alogps-solubility>
</compound>
