Mrv1652303302019572D          

 55 54  0  0  1  0            999 V2000
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   16.5851  -10.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.1079  -10.8951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   19.4058   -9.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1110  -10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8162   -9.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5214  -10.1899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1142  -10.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1740   -9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2266  -10.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287  -10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4576  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6011  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4590  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459  -10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   -9.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246  -11.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390  -11.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2970  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114  -11.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3743  -11.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 33 32  1  0  0  0  0
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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 44 43  1  0  0  0  0
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 48 47  1  0  0  0  0
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 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB01188

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
NRJAVPSFFCBXDT-HUESYALOSA-N

> <FORMULA>
C44H88NO8P

> <MOLECULAR_WEIGHT>
790.1452

> <EXACT_MASS>
789.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.02315024873826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
9.89207103919492

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.26910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01188

> <GENERIC_NAME>
PC(18:0/18:0)

> <SYNONYMS>
1,2-Diacyl-sn-glycero-3-phosphocholine; 1,2-distearoyl-rac-glycero-3-phosphocholine; 3-O-sn-Phosphatidyl-L-serine; 3-sn-Phosphatidylcholine; Choline phosphatide; GPCho(18:0/18:0); GPCho(36:0); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(18:0/18:0); PC(36:0); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(18:0/18:0); Phosphatidylcholine(36:0)

$$$$