142470752
  -OEChem-05302104342D

 83 82  0     1  0  0  0  0  0999 V2000
   11.1972    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7953    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292    3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    4.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853    5.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392    2.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9662    3.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    5.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192    5.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    4.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 52  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  2  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 28  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 29  2  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  2  0  0  0  0
 28 75  1  0  0  0  0
 29 31  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 79  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 34  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 34  2  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
142470752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAADRThgAYCCAMAAgCIAKDSCAAAAAAgAAAICAEIAAgCEBYIgQAEQAAFoAAYAAO8yOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylammonio)ethyl]-3-oxo-tetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylammonio)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>,18<I>Z</I>)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z,15Z,18Z)-3-oxidanylidene-2-[1-oxidanyl-2-(trimethylazaniumyl)ethyl]tetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylammonio)ethyl]-3-keto-tetracosa-9,12,15,18-tetraenoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-

> <PUBCHEM_IUPAC_INCHIKEY>
NOOVQASQKNUFLE-SNPVRQPZSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
475.36615904

> <PUBCHEM_MOLECULAR_FORMULA>
C29H49NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
475.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.36615904

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
7  1  3
8  15  3

$$$$
