1,2-Distearoyl-sn-glycero-3-phosphocholine
C44H88NO8P
816-94-4 Copyright (C) 2025 ACS
 54 53  0  0  1  0  0  0  0  0999 V2000
   23.1005   10.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6405   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1005    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7905   12.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9506   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6405   13.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305    6.6685    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   20.0204   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7206   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9968    7.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6642    5.8985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4804   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7905   14.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2606   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7104   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0307   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5707   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305    1.3337    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
   15.4003   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3407   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9968    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6642    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8807   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903   17.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6508   17.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   17.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1908   17.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   18.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9608   18.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   18.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5008   18.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   20.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2709   20.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   20.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8109   20.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   21.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5809   21.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   21.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1209   21.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   22.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8910   22.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   22.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4310   22.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   24.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  15  -1  25   1
M  END
> <cas.rn>
816-94-4

> <ca.index.name>
3,5,9-Trioxa-4-phosphaheptacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxooctadecyl)oxy]-, inner salt, 4-oxide, (7R)-

> <molecular.formula>
C44H88NO8P

> <smiles.canonical>
O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC

> <smiles.isomeric>
[C@H](OC(CCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])COC(CCCCCCCCCCCCCCCCC)=O

> <molecular.weight>
790.15

> <melting.point.experimental>
54.9 °C

> <density.experimental>
1.03 g/cm³    Temp: 55 °C

> <pka.predicted>
1.161±0.50    Most Acidic Temp: 25 °C

$$$$
