22930 <common-name>Heptacarboxylporphyrin I</common-name> <description nil="true"/> <cas>65406-45-3</cas> <pubchem-id nil="true"/> <chemical-formula>C39H38N4O14</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <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 nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T18:13:27Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:22Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <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>CC1=C(CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O</moldb-smiles> <moldb-formula>C39H38N4O14</moldb-formula> <moldb-inchi>InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-</moldb-inchi> <moldb-inchikey>GWTVAIDNCPVMLP-YBWGHNILSA-N</moldb-inchikey> <moldb-average-mass type="decimal">786.7374</moldb-average-mass> <moldb-mono-mass type="decimal">786.238451944</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM021825</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>318.46</moldb-polar-surface-area> <moldb-refractivity>195.05500000000018</moldb-refractivity> <moldb-polarizability>82.3691397518825</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>16</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>3.229921310097615</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>5.1479339427348485</moldb-pka-strongest-basic> <moldb-physiological-charge>-7</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>1.17</moldb-alogps-logp> <moldb-alogps-logs>-4.31</moldb-alogps-logs> <moldb-alogps-solubility>3.87e-02 g/l</moldb-alogps-solubility> </compound>