Mrv1652303132023222D          

 57 56  0  0  1  0            999 V2000
   18.2430   -9.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378   -9.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8326   -9.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9482   -9.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275   -9.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378  -10.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -9.5809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0605  -10.2861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2462   -8.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585   -9.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637   -9.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -9.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4741   -9.5809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0669  -10.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1267   -8.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1792   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985   -9.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -8.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5365  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9654  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3943  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089  -10.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -11.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -12.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2386  -10.5680    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB01881

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27,29,44H,6-7,9,11-13,15,18,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,29-27-/t44-/m1/s1

> <INCHI_KEY>
WNHOGFDQJFYPDE-GBGUCBAQSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.50472494245255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.1707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01881

> <GENERIC_NAME>
PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <SYNONYMS>
 1-palmitoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine;  GPCho(16:1/22:5);  GPCho(16:1n7/22:5n3);  GPCho(16:1w7/22:5w3);  GPCho(38:6);  Lecithin;  PC(16:1/22:5);  PC(16:1n7/22:5n3);  PC(16:1w7/22:5w3);  Phosphatidylcholine(16:1/22:5);  Phosphatidylcholine(16:1n7/22:5n3);  Phosphatidylcholine(16:1w7/22:5w3);  Phosphatidylcholine(38:6); PC(38:6)

$$$$