<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">356341</id>
  <title nil="true"/>
  <common-name>S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (z)-3-oxodocos-13-enethioate</common-name>
  <description>S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (z)-3-oxodocos-13-enethioate is a chemical compound with the formula C43H74N7O18P3S. With an average molecular weight of 1,102 g/mol, S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (z)-3-oxodocos-13-enethioate is a heavy molecule.</description>
  <cas nil="true"/>
  <pubchem-id>71581044</pubchem-id>
  <chemical-formula>C43H74N7O18P3S</chemical-formula>
  <weight>1102.1</weight>
  <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">2026-09-01T01:47:33Z</created-at>
  <updated-at type="dateTime">2026-09-01T01:47:33Z</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>CCCCCCCCC=CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</moldb-smiles>
  <moldb-formula>C43H74N7O18P3S</moldb-formula>
  <moldb-inchi>InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/m1/s1</moldb-inchi>
  <moldb-inchikey>TWKFVJBYYSLPHE-SPZFTOIUSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">1101.402391</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.8</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>CHEM352234</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>S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (z)-3-oxodocos-13-enethioate</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Lipids and lipid-like molecules</superklass>
  <klass>Fatty Acyls</klass>
  <subklass>Fatty acyl thioesters</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0306591</sync-id>
  <structure-inchikey>TWKFVJBYYSLPHE-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>400400004040080000108000000028000000000000000000a4004000140000000000000002000000000000000210002000804000064000000000000003400020000000000000000440010400200000001020801000000300000000002000400001001020012000000000000100000000000000000900000020000800000000180040000040000000011000000000810080009082100000000000000014401000000000000000000000080000080000000000008088085000000100000000000001000008480004000000000000000000000000008000080808000010000000000000201000020000001040000000010440000002200000000000001400400000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAABIAAAASgAAAIABBgBgAAAAAQMGAGAAAAAC
AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAA
AAACAgYAaAAAAAMDAQYAaAAAAAMDAQYAYAAAAAICBgBgAAAAAgIGAGAAAAAC
AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAA
AAACAgYAKAAAAAMECAAoAAAAAwIGAGAAAAACAgYAKAAAAAMECAAoAAAAAwIQ
ACAAAAACBgBgAAAAAgIGAGAAAAACAgcAaAAAAAMCAQYAKAAAAAMECAAoAAAA
AwIGAGAAAAACAgYAYAAAAAICBwBoAAAAAwIBBgAoAAAAAwQIACgAAAADAgYA
YAAAAAMBBgAgAAAABAYAYAAAAAEDBgBgAAAAAQMGAGAAAAACAggAIAAAAAIP
ACAAAAAFCAAoAAAAAwIIAGAAAAABAQgAIAAAAAIPACAAAAAFCAAoAAAAAwII
AGAAAAABAQgAIAAAAAIGAGAAAAACAgYAYAAAAAMBBgBgAAAAAwEGAGAAAAAD
AQYAYAAAAAMBCAAgAAAAAgdAKAAAAAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgA
AAADBAZAKAAAAAMEB0AoAAAAAwMGQGgAAAADAwEHQCgAAAADAwZAKAAAAAME
BwBoAAAAAwECCABgAAAAAQEIACAAAAACDwAgAAAABQgAKAAAAAMCCABgAAAA
AQEIAGAAAAABAQgAYAAAAAEBCwABAAECAAIDAAMEAAQFAAUGAAYHAAcIAAgJ
CAIJCgAKCwALDAAMDQANDgAODwAPEAAQEQAREgASEwATFAgCExUAFRYAFhcI
AhYYABgZABkaABobABscIBwdKAIcHgAeHwAfIAAgISAhIigCISMAIyQAJCUA
JCYAJCcAJygAKCkAKSoIAikrACksACwtAC0uCAItLwAtMAAwMQAxMgAyMwAz
NAA0NQA1NgA1NwA3OGgMODloDDk6aAw6O2gMOzxoDDw9aAw9PmgMPj9oDDtA
IDRBADNCAEJDAENECAJDRQBDRgAjRwA2MgA/N2gMPzpoDEIDAAAABTIzNDU2
BTg3Pzo5Bjs8PT4/OhcEAAAAAAAAABY=
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:54:09Z</structure-indexed-at>
</compound>
