Mrv1652303132023222D          

 51 50  0  0  1  0            999 V2000
   16.6716   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -9.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2612   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3768   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664  -10.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0819   -8.9622    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.4891   -9.6673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.6748   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7871   -8.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4923   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9026   -8.9622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.4955   -9.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5553   -8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6078   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4126   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8416   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8416   -8.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1072  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1085  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8230  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5374  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2519  -10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2519  -11.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6082   -9.8804    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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB01185

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1

> <INCHI_KEY>
GPWHCUUIQMGELX-VHQDNGOZSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.0071

> <EXACT_MASS>
729.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.94602171879725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.389953065861587

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
218.09830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01185

> <GENERIC_NAME>
PC(16:1(9Z)/16:1(9Z))

> <SYNONYMS>
1,2-Diacyl-sn-glycero-3-phosphocholine; 1,2-dipalmitoleoyl-rac-glycero-3-phosphocholine; 3-O-sn-Phosphatidyl-L-serine; 3-sn-Phosphatidylcholine; Choline phosphatide; GPCho(16:1/16:1); GPCho(16:1n7/16:1n7); GPCho(16:1w7/16:1w7); GPCho(32:2); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(16:1/16:1); PC(16:1n7/16:1n7); PC(16:1w7/16:1w7); PC(32:2); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(16:1/16:1); Phosphatidylcholine(16:1n7/16:1n7); Phosphatidylcholine(16:1w7/16:1w7); Phosphatidylcholine(32:2)

$$$$