52924045
  -OEChem-05302104312D

 83 82  0     1  0  0  0  0  0999 V2000
    6.3301    1.8450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.7110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301    0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
 17  7  1  6  0  0  0
  7 76  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 55  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 25  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 26  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 27  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 28  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 29  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 30  2  0  0  0  0
 27 70  1  0  0  0  0
 28 32  2  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 31 34  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 33 35  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 35  2  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
52924045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxCIQCDSCIAAAAAgAAAICAEIAAgDEBIAAQACAAAFgAAbAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-1-oxooctadeca-6,9,12-trienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-hydroxy-3-[(6<I>Z</I>,9<I>Z</I>,12<I>Z</I>)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2,1-4H3/b10-9-,13-12-,16-15-/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRTUWVDDQVMUCR-ACHCNROVSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
517.31683987

> <PUBCHEM_MOLECULAR_FORMULA>
C26H48NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
517.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.31683987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  7  6

$$$$
