<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5473</id>
  <title nil="true"/>
  <common-name>Valinomycin</common-name>
  <description nil="true"/>
  <cas>2001-95-8</cas>
  <pubchem-id>21249568</pubchem-id>
  <chemical-formula>C54H90N6O18</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">2016-05-19T01:42:41Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:39:55Z</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>DB14057</drugbank-id>
  <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>CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C</moldb-smiles>
  <moldb-formula>C54H90N6O18</moldb-formula>
  <moldb-inchi>InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)</moldb-inchi>
  <moldb-inchikey>FCFNRCROJUBPLU-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1111.338</moldb-average-mass>
  <moldb-mono-mass type="decimal">1110.631160082</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.92</logp>
  <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>CHEM004368</chemdb-id>
  <dsstox-id>DTXSID9041150</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00046242</susdat-id>
  <iupac>(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone</iupac>
  <moldb-polar-surface-area>332.3999999999999</moldb-polar-surface-area>
  <moldb-refractivity>276.83040000000017</moldb-refractivity>
  <moldb-polarizability>115.98429871027926</moldb-polarizability>
  <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count>
  <moldb-acceptor-count>12</moldb-acceptor-count>
  <moldb-donor-count>6</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.189128966162498</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.07</moldb-alogps-logp>
  <moldb-alogps-logs>-5.01</moldb-alogps-logs>
  <moldb-alogps-solubility>1.08e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Peptidomimetics</klass>
  <subklass>Depsipeptides</subklass>
  <paper-count type="integer">7782</paper-count>
  <sync-id>CED0003584</sync-id>
  <structure-inchikey>FCFNRCROJUBPLU-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>4000000000000000000000000000000000000c000000000000000000000000040000001000040020000000000000000000000000000000000000000002000000000000000000000000000000000000000020800000000000000000400002000000000000000000000000000000000000000000000004000000000000000000100020000040000000000000200000000000000000000000000200000402000000000000040000000000000004080000000000000000000000000000002008000000000000000040000000000000000400000000000000000000000000000000000000000000000000000000000100000000000000000000000000001000000000</structure-fingerprint>
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  <structure-pickle>ï¾­Þ����������������N���N���€���`�������`�������`�������`�������h��������(�������(�������`�������`�������(�������(�������(�������`�������h��������(�������(�������`�������(�������(�������(�������`�������h��������(�������(�������`�������`�������(�������(�������(�������`�������h��������(�������(�������`�������(�������(�������(�������`�������h��������(�������(�������`�������`�������(�������(�������(�������`�������h��������(�������(�������`�������(�������(�������(�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������������������� ��(��������	�	
 
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	�������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:56Z</structure-indexed-at>
</compound>
