Cas no 206059-96-3 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

PI(18:0/20:4(5Z,8Z,11Z,14Z)) structure
PI(18:0/20:4(5Z,8Z,11Z,14Z)) structure
Product Name:PI(18:0/20:4(5Z,8Z,11Z,14Z))
CAS No:206059-96-3
MF:C47H83O13P
MW:887.127897500992
CID:6644298
PubChem ID:71581204
Update Time:2024-03-02

PI(18:0/20:4(5Z,8Z,11Z,14Z)) Chemical and Physical Properties

Names and Identifiers

    • Phosphatidylinositol(18:0/20:4n6)
    • 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositol
    • 18:0/20:4-PI
    • Phosphatidylinositol(18:0/20:4)
    • PI(18:0/20:4)
    • PI(18:0/20:4w6)
    • DTXSID001335919
    • 18:0/20:4-phosphatidylinositol
    • 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol)
    • 1-stearoyl-2-[(5Z,8Z,11Z,14Z-icosatetraenoyl)]-sn-glycero-3-phospho-1D-myo-inositol
    • Phosphatidylinositol(18:0/20:4w6)
    • PI(18:0/20:4n6)
    • PIno(18:0/20:4w6)
    • CHEBI:84153
    • PIno(18:0/20:4n6)
    • Q27157513
    • 1-octadecanoyl-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-sn-glycero-3-phospho-1D-myo-inositol
    • 1-stearoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositol
    • 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
    • (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    • PIno(18:0/20:4)
    • 206059-96-3
    • PI(18:0/20:4(5Z,8Z,11Z,14Z))
    • Inchi： 1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
    • InChI Key： KRTOMQDUKGRFDJ-ZWTKVEACSA-N
    • SMILES： P(=O)(O)(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O

Computed Properties

  • Exact Mass: 886.55712970g/mol
  • Monoisotopic Mass: 886.55712970g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 61
  • Rotatable Bond Count: 40
  • Complexity: 1250
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 4
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 10.5
  • Topological Polar Surface Area: 210?2

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