
 N-Methyl ltc4

 93 92  0  0  0  0  0  0  0  0999 V2000
   15.4494   -2.8668    4.9678 C   0  0  0  0  0
   14.6977   -1.5455    4.9654 C   0  0  0  0  0
   13.5083   -1.5788    4.0060 C   0  0  0  0  0
   12.7643   -0.2425    4.0007 C   0  0  0  0  0
   11.5970   -0.2582    3.0125 C   0  0  0  0  0
   10.8820    1.0624    3.0060 C   0  0  0  0  0
   10.9345    1.9332    1.9851 C   0  0  0  0  0
   10.2376    3.2617    1.9740 C   0  0  0  0  0
   11.2263    4.3868    2.0653 C   0  0  0  0  0
   11.3827    5.3341    1.1281 C   0  0  0  0  0
   12.3228    6.4211    1.2768 C   0  0  0  0  0
   12.4411    7.4173    0.3861 C   0  0  0  0  0
   13.3432    8.5270    0.5897 C   0  0  0  0  0
   13.3899    9.5978   -0.2217 C   0  0  0  0  0
   14.2224   10.8542   -0.0388 C   0  0  0  0  0
   13.4522   11.9002    0.8226 C   0  0  0  0  0
   13.4731   11.6288    2.3379 C   0  0  0  0  0
   12.4248   12.4543    3.0928 C   0  0  0  0  0
   12.3111   12.0065    4.5505 C   0  0  0  0  0
   11.2308   12.7652    5.2721 C   0  0  0  0  0
   10.6745   13.7856    4.9035 O   0  0  0  0  0
   10.9145   12.1974    6.4518 O   0  0  0  0  0
   13.9596   13.2153    0.5539 O   0  0  0  0  0
   15.9285   10.4309    0.5241 S   0  0  0  0  0
   16.7451   12.0541    0.2919 C   0  0  0  0  0
   18.2787   11.9387    0.4065 C   0  0  0  0  0
   18.8872   11.5845   -0.9654 C   0  0  0  0  0
   19.3477   10.4606   -1.1838 O   0  0  0  0  0
   18.8613   12.4553   -2.0155 N   0  0  0  0  0
   18.4823   13.8622   -2.0826 C   0  0  0  0  0
   19.6952   14.7511   -1.8783 C   0  0  0  0  0
   20.6081   14.5382   -1.0954 O   0  0  0  0  0
   19.6646   15.8733   -2.6195 O   0  0  0  0  0
   18.9059   13.1517    0.9539 N   0  0  0  0  0
   18.9464   13.5691    2.2512 C   0  0  0  0  0
   19.5842   14.5826    2.5352 O   0  0  0  0  0
   18.2548   12.7608    3.3275 C   0  0  0  0  0
   19.2345   11.7621    3.9464 C   0  0  0  0  0
   18.5770   10.8864    5.0245 C   0  0  0  0  0
   17.5066    9.9943    4.3819 C   0  0  0  0  0
   16.2994   10.1686    4.4742 O   0  0  0  0  0
   17.9970    9.0004    3.6148 O   0  0  0  0  0
   19.6272   10.0898    5.7050 N   0  0  0  0  0
   19.1099    9.3635    6.8575 C   0  0  0  0  0
   16.2964   -2.8193    5.6593 H   0  0  0  0  0
   15.8376   -3.0988    3.9709 H   0  0  0  0  0
   14.7981   -3.6881    5.2833 H   0  0  0  0  0
   15.3857   -0.7421    4.6774 H   0  0  0  0  0
   14.3506   -1.3264    5.9818 H   0  0  0  0  0
   12.8204   -2.3814    4.2981 H   0  0  0  0  0
   13.8609   -1.8076    2.9929 H   0  0  0  0  0
   13.4617    0.5620    3.7342 H   0  0  0  0  0
   12.3952   -0.0242    5.0109 H   0  0  0  0  0
   10.8813   -1.0423    3.2870 H   0  0  0  0  0
   11.9643   -0.5032    2.0084 H   0  0  0  0  0
   10.3045    1.3055    3.8958 H   0  0  0  0  0
   11.5204    1.6918    1.1000 H   0  0  0  0  0
    9.5402    3.3439    2.8164 H   0  0  0  0  0
    9.6347    3.3350    1.0612 H   0  0  0  0  0
   11.8246    4.4159    2.9743 H   0  0  0  0  0
   10.7771    5.3096    0.2247 H   0  0  0  0  0
   12.9353    6.4225    2.1768 H   0  0  0  0  0
   11.8237    7.4275   -0.5093 H   0  0  0  0  0
   13.9754    8.4882    1.4755 H   0  0  0  0  0
   12.7325    9.6241   -1.0903 H   0  0  0  0  0
   14.3621   11.2756   -1.0427 H   0  0  0  0  0
   12.4102   11.9109    0.4760 H   0  0  0  0  0
   14.4589   11.8698    2.7528 H   0  0  0  0  0
   13.2782   10.5699    2.5323 H   0  0  0  0  0
   11.4476   12.3480    2.6052 H   0  0  0  0  0
   12.6842   13.5188    3.0537 H   0  0  0  0  0
   13.2583   12.1674    5.0756 H   0  0  0  0  0
   12.0604   10.9401    4.5855 H   0  0  0  0  0
   10.2156   12.7773    6.8196 H   0  0  0  0  0
   13.3643   13.8524    0.9872 H   0  0  0  0  0
   16.3582   12.7360    1.0524 H   0  0  0  0  0
   16.4439   12.4394   -0.6855 H   0  0  0  0  0
   18.5535   11.1316    1.0953 H   0  0  0  0  0
   19.3370   12.0715   -2.8251 H   0  0  0  0  0
   17.7320   14.1164   -1.3334 H   0  0  0  0  0
   18.0736   14.0266   -3.0841 H   0  0  0  0  0
   20.4815   16.3558   -2.3664 H   0  0  0  0  0
   19.5917   13.6448    0.3832 H   0  0  0  0  0
   17.3732   12.2589    2.9296 H   0  0  0  0  0
   17.8902   13.4600    4.0896 H   0  0  0  0  0
   20.0696   12.3252    4.3849 H   0  0  0  0  0
   19.6727   11.1334    3.1606 H   0  0  0  0  0
   18.0843   11.5311    5.7633 H   0  0  0  0  0
   17.2133    8.5568    3.2317 H   0  0  0  0  0
   20.3719   10.7142    6.0136 H   0  0  0  0  0
   18.3810    8.6028    6.5624 H   0  0  0  0  0
   18.6518   10.0384    7.5875 H   0  0  0  0  0
   19.9349    8.8438    7.3551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  2  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 11 12  2  0  0  0
 11 62  1  0  0  0
 12 13  1  0  0  0
 12 63  1  0  0  0
 13 14  2  0  0  0
 13 64  1  0  0  0
 14 15  1  0  0  0
 14 65  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 66  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 20  1  0  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 74  1  0  0  0
 23 75  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 76  1  0  0  0
 25 77  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 78  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 79  1  0  0  0
 30 31  1  0  0  0
 30 80  1  0  0  0
 30 81  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 82  1  0  0  0
 34 35  1  0  0  0
 34 83  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 84  1  0  0  0
 37 85  1  0  0  0
 38 39  1  0  0  0
 38 86  1  0  0  0
 38 87  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39 88  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 89  1  0  0  0
 43 44  1  0  0  0
 43 90  1  0  0  0
 44 91  1  0  0  0
 44 92  1  0  0  0
 44 93  1  0  0  0
M  END

>  <Chemical Name>
N-Methyl ltc4

>  <PubChem CID>
73755185

>  <Formula>
C31H49N3O9S

>  <Molecular Weight>
639.805000

>  <IUPAC Name>
(5S,6R,7E,9E,11Z,14Z)-6-[3-(carboxymethylamino)-2-[[4-carboxy-4-(methylamino)butanoyl]amino]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)NC

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)NC

>  <InChI Std. ID>
InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-28(37)38)44-22-24(30(41)33-21-29(39)40)34-27(36)20-19-23(32-2)31(42)43/h7-8,10-14,17,23-26,32,35H,3-6,9,15-16,18-22H2,1-2H3,(H,33,41)(H,34,36)(H,37,38)(H,39,40)(H,42,43)/b8-7-,11-10-,13-12+,17-14+/t23?,24?,25-,26+/m0/s1

>  <InChI Key>
FPLBRCJNODNRQZ-LZHUJPGBSA-N

