Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   24.1065   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4012   -7.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6961   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116   -7.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909   -7.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4012   -8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5168   -7.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9240   -7.8799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1097   -6.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2220   -6.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9271   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6324   -6.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3375   -7.1747    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9303   -7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9901   -6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0427   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8448   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5593   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7028   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4172   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1317   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8462   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5606   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9896   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7041   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4186   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1330   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8475   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5620   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2764   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2764   -6.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5407   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2552   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9697   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3986   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1131   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8276   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5420   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2565   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9710   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6854   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4000   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1144   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8289   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5434   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2578   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9723   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868   -9.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2493   -8.2304    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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  1  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  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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>
HMDB0008211

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24-25,27,31,33,44H,6-8,10,12-14,16,18-19,23,26,28-30,32,34-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1

> <INCHI_KEY>
STOQKWQLRLMJRQ-MAGOUTJKSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.94715598643776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.75

> <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>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.1707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0008211

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <SYNONYMS>
1-a-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine; 1-alpha-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:3); GPCho(18:3n3/20:3n9); GPCho(18:3w3/20:3w9); GPCho(38:6); Lecithin; PC aa C38:6; PC(18:3/20:3); PC(18:3n3/20:3n9); PC(18:3w3/20:3w9); PC(38:6); Phosphatidylcholine(18:3/20:3); Phosphatidylcholine(18:3n3/20:3n9); Phosphatidylcholine(18:3w3/20:3w9); Phosphatidylcholine(38:6)

$$$$