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ACTIVE PHARMA INGREDIENTS

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3 USDMF
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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 26853-31-6, Popc, Palmitoyloleoylphosphatidylcholine, Pc(16:0/18:1(9z)), [(2r)-3-hexadecanoyloxy-2-[(z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate, 1-hexadecanoyl-2-(9z-octadecenoyl)-sn-glycero-3-phosphocholine

Molecular Formula

C₄₂H₈₂NO₈P

Molecular Weight

760.1 g/mol

InChI Key

WTJKGGKOPKCXLL-VYOBOKEXSA-N

FDA UNII

TE895536Y5

PC(16:0/18:1(9Z)) is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

POPC

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1

2.1.3 InChI Key

WTJKGGKOPKCXLL-VYOBOKEXSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

2.2 Other Identifiers

2.2.1 UNII

TE895536Y5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-palmitoyl-2-oleoyl-lecithin

2. 1-palmitoyl-2-oleoyl-phosphatidylcholine

3. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine

4. 1-palmitoyl-2-oleoylphosphatidylcholine

5. 1-palmitoyl-2-oleoylphosphatidylcholine, (r)-(z)-isomer

6. 1-palmotoyl-2-oleoylglycero-3-phosphocholine

7. 1-popc

8. Alpha-phosphatidylcholine-beta-oleoyl-gamma-palmitoyl

9. Beta-oleoyl-gamma-palmitoyl-l-alpha-phosphatidylcholine

10. Palmitoyloleoylphosphatidylcholine

11. Popc Lipid

2.3.2 Depositor-Supplied Synonyms

1. 26853-31-6

2. Popc

3. Palmitoyloleoylphosphatidylcholine

4. Pc(16:0/18:1(9z))

5. [(2r)-3-hexadecanoyloxy-2-[(z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl Phosphate

6. 1-hexadecanoyl-2-(9z-octadecenoyl)-sn-glycero-3-phosphocholine

7. 1-palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine

8. Gpcho(34:1)

9. Pc(16:0/18:1w9)

10. Phosphatidylcholine(16:0/18:1)

11. Te895536y5

12. 1-16:0-2-18:1-phosphatidylcholine

13. 1-palmitoyl-2-oleoyl-sn-glycero-3-pc

14. 16:0-18:1-pc

15. (r,z)-2-(oleoyloxy)-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) Phosphate

16. (r)-(z)-(4-oxido-9-oxo-7-(palmitoylmethyl)-3,5,8-trioxa-4-phosphahexacos-17-enyl)trimethylammonium 4-oxide

17. 2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine

18. 1-popc

19. Pc 34:1

20. (r,z)-2-(oleoyloxy)-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl Phosphate

21. [3-hexadecanoyloxy-2-[(e)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl Phosphate

22. (2r)-3-(hexadecanoyloxy)-2-{[(9z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl Phosphate

23. 1-palmitoyl-2-oleoyl-lecithin

24. Unii-te895536y5

25. Ptd-cho

26. L-b-oleoyl-g-palmitoyl-a-lecithin

27. Einecs 248-056-7

28. 70778-75-5

29. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine

30. 1-palmitoyl-2-oleoyl-gpc

31. Schembl45162

32. Chebi:73001

33. Gpcho(16:0/18:1omega9)

34. Pc(16:0/18:1omega9)

35. Dtxsid101029642

36. Cmc_12041

37. Cmc_12042

38. Lmgp01010005

39. Mfcd00077387

40. 1-palmitoyl-2-oleoyl-l-alpha-lecithin

41. 2-oleoyl-1-palmitoylphosphatidylcholine

42. L-a-phosphatidylcholine (egg, Chicken)

43. 1-palmitoyl-2-oleoyl-phosphatidylcholine

44. Phosphatidylcholine(16:0/18:1omega9)

45. 1-palmitoyl-2-oleoyl-sn-3-phosphocholine

46. As-67722

47. Bp-26319

48. Bp-26332

49. Phosphatidylcholine (1-16:0-2-18:1)

50. Gpc(16:0/18:1)

51. Hy-130462

52. Cs-0108058

53. 1-palmitoyl-2-oleoyl-3-sn-phosphatidylcholine

54. 1-palmitoyl-2-oleoyl-gpc (16:0/18:1)

55. 1-palmitoyl-2-oleyl-3-sn-phosphatidylcholine

56. 1-palmitoyl-2-oleoyl-sn-glycero-phosphocholine

57. 16:0-18:1 Pc

58. 3-sn-phosphatidylcholine, 2-oleoyl-1-palmitoyl

59. L-alpha-1-palmitoyl-2-oleoylphosphatidylcholine

60. 1-palmitoyl-2-oleoyl-l-alpha-phosphatidylcholine

61. A905125

62. 1-hexadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine

63. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphorylcholine

64. 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine

65. 1-palmitoyl-2-oleoyl-sn-glyceryl-3-phosphorylcholine

66. Beta-oleoyl-gamma-palmitoyl-l-alpha-phosphatidylcholine

67. Q10860475

68. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (popc)

69. 1-palmitoyl-2-oleoyl-sn-glycerol-3-phosphatidylcholine

70. Egg Pc, L-alpha-phosphatidylcholine (egg, Chicken), Powder

71. Brain Pc, L-alpha-phosphatidylcholine (brain, Porcine), Powder

72. 1-hexadecanoyl-2-(cis-9-octadecenoyl)-sn-glycero-3-phosphocholine

73. Brain Pc, L-alpha-phosphatidylcholine (brain, Porcine), Chloroform

74. 16:0-18:1 Pc, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Powder

75. (2r)-2-[(9z)-9-octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl Phosphate

76. (r)-2-(oleoyloxy)-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) Phosphate

77. (r,z)-2-(oleoyloxy)-3-(palmitoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate

78. 16:0-18:1 Pc, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Chloroform

79. (2-{[(2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propyl Phosphonato]oxy}ethyl)trimethylazanium

80. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (main Component Of Egg Phosphatidylcholines / Epc, Cas 97281-44-2)

81. 3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-9-oxo-7-(((1-oxohexadecyl)oxy)methyl)-, Inner Salt, 4-oxide, (7r,17z)-

82. 3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, Inner Salt, 4-oxide, (7r,17z)- 3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy

83. 3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, Inner Salt, 4-oxide, [r-(z)]-

84. Choline, Hydroxide, Dihydrogen Phosphate, Inner Salt, Ester With 1-palmito-2-olein, L- (8ci)

85. Ethanaminium, 2-[[hydroxy[[(2r)-3-[(1-oxohexadecyl)oxy]-2-[[(9z)-1-oxo-9-octadecenyl]oxy]propyl]oxy]phosphinyl]oxy]-n,n,n-trimethyl-, Inner Salt

2.4 Create Date

2005-06-08

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₈₂NO₈P
Molecular Weight	760.1 g/mol
XLogP3	13.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	41
Exact Mass	759.57780557 g/mol
Monoisotopic Mass	759.57780557 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	899
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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