
 leukotriene C4

 90 89  0  0  0  0  0  0  0  0999 V2000
   13.9058    0.3353    8.9062 C   0  0  0  0  0
   12.9976    1.1695    8.0173 C   0  0  0  0  0
   12.6315    0.4288    6.7309 C   0  0  0  0  0
   11.7304    1.2855    5.8392 C   0  0  0  0  0
   11.3783    0.5640    4.5371 C   0  0  0  0  0
   10.5295    1.4341    3.6534 C   0  0  0  0  0
   10.9889    2.0299    2.5412 C   0  0  0  0  0
   10.1743    2.9227    1.6516 C   0  0  0  0  0
   10.5779    4.3578    1.8262 C   0  0  0  0  0
   11.3184    5.0470    0.9447 C   0  0  0  0  0
   11.7043    6.4226    1.1623 C   0  0  0  0  0
   12.5446    7.0832    0.3517 C   0  0  0  0  0
   12.9459    8.4515    0.5957 C   0  0  0  0  0
   13.8741    9.0800   -0.1445 C   0  0  0  0  0
   14.4008   10.4962    0.0151 C   0  0  0  0  0
   13.6352   11.4102    1.0195 C   0  0  0  0  0
   13.9718   11.1840    2.5051 C   0  0  0  0  0
   12.9025   11.7758    3.4306 C   0  0  0  0  0
   13.1607   11.4102    4.8918 C   0  0  0  0  0
   12.0642   11.9377    5.7763 C   0  0  0  0  0
   11.3729   12.9232    5.5779 O   0  0  0  0  0
   11.9070   11.2026    6.8930 O   0  0  0  0  0
   13.8754   12.7870    0.6816 O   0  0  0  0  0
   16.2146   10.3126    0.3529 S   0  0  0  0  0
   16.7687   12.0341    0.0649 C   0  0  0  0  0
   18.3078   12.1165    0.0128 C   0  0  0  0  0
   18.8083   11.7998   -1.4108 C   0  0  0  0  0
   19.3886   10.7386   -1.6559 O   0  0  0  0  0
   18.5561   12.6249   -2.4676 N   0  0  0  0  0
   18.0124   13.9777   -2.5132 C   0  0  0  0  0
   19.1343   14.9985   -2.4698 C   0  0  0  0  0
   20.1401   14.9176   -1.7819 O   0  0  0  0  0
   18.9097   16.0731   -3.2471 O   0  0  0  0  0
   18.8349   13.4081    0.4754 N   0  0  0  0  0
   18.9723   13.8555    1.7563 C   0  0  0  0  0
   19.5047   14.9476    1.9517 O   0  0  0  0  0
   18.5161   12.9924    2.9138 C   0  0  0  0  0
   19.6655   12.1124    3.4080 C   0  0  0  0  0
   19.2672   11.2332    4.5974 C   0  0  0  0  0
   18.2514   10.1657    4.1676 C   0  0  0  0  0
   17.0394   10.3111    4.1218 O   0  0  0  0  0
   18.8201    9.0085    3.7665 O   0  0  0  0  0
   20.4844   10.5938    5.1526 N   0  0  0  0  0
   14.1476    0.8849    9.8215 H   0  0  0  0  0
   14.8443    0.0976    8.3954 H   0  0  0  0  0
   13.4215   -0.6039    9.1917 H   0  0  0  0  0
   13.5026    2.1116    7.7734 H   0  0  0  0  0
   12.0868    1.4242    8.5716 H   0  0  0  0  0
   12.1210   -0.5100    6.9773 H   0  0  0  0  0
   13.5464    0.1665    6.1857 H   0  0  0  0  0
   12.2401    2.2304    5.6105 H   0  0  0  0  0
   10.8120    1.5412    6.3826 H   0  0  0  0  0
   10.8281   -0.3594    4.7537 H   0  0  0  0  0
   12.2973    0.2678    4.0166 H   0  0  0  0  0
    9.4973    1.5845    3.9629 H   0  0  0  0  0
   12.0269    1.8861    2.2463 H   0  0  0  0  0
    9.1038    2.8290    1.8706 H   0  0  0  0  0
   10.3053    2.5990    0.6122 H   0  0  0  0  0
   10.2416    4.8316    2.7464 H   0  0  0  0  0
   11.6696    4.5612    0.0366 H   0  0  0  0  0
   11.2957    6.9152    2.0424 H   0  0  0  0  0
   12.9712    6.5836   -0.5158 H   0  0  0  0  0
   12.4681    8.9487    1.4347 H   0  0  0  0  0
   14.3260    8.5339   -0.9741 H   0  0  0  0  0
   14.3263   10.9592   -0.9775 H   0  0  0  0  0
   12.5607   11.2586    0.8569 H   0  0  0  0  0
   14.9298   11.6570    2.7510 H   0  0  0  0  0
   14.0644   10.1137    2.7174 H   0  0  0  0  0
   11.9122   11.4057    3.1363 H   0  0  0  0  0
   12.8756   12.8667    3.3239 H   0  0  0  0  0
   14.1135   11.8240    5.2375 H   0  0  0  0  0
   13.1954   10.3191    4.9913 H   0  0  0  0  0
   11.1831   11.6518    7.3777 H   0  0  0  0  0
   13.2723   13.3304    1.2193 H   0  0  0  0  0
   16.3816   12.6564    0.8744 H   0  0  0  0  0
   16.3144   12.3788   -0.8674 H   0  0  0  0  0
   18.7522   11.3667    0.6772 H   0  0  0  0  0
   18.9890   12.2797   -3.3176 H   0  0  0  0  0
   17.3310   14.1706   -1.6839 H   0  0  0  0  0
   17.4735   14.0657   -3.4611 H   0  0  0  0  0
   19.6928   16.6477   -3.1025 H   0  0  0  0  0
   19.3810   13.9731   -0.1739 H   0  0  0  0  0
   17.6515   12.3936    2.6295 H   0  0  0  0  0
   18.1760   13.6606    3.7142 H   0  0  0  0  0
   20.5013   12.7643    3.6967 H   0  0  0  0  0
   20.0367   11.4885    2.5850 H   0  0  0  0  0
   18.8139   11.8317    5.3952 H   0  0  0  0  0
   18.0675    8.4611    3.4549 H   0  0  0  0  0
   20.8338    9.9370    4.4485 H   0  0  0  0  0
   20.2102   10.0006    5.9365 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  5 54  1  0  0  0
  6  7  2  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  2  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 11 12  2  0  0  0
 11 61  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 13 14  2  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 14 64  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 17 67  1  0  0  0
 17 68  1  0  0  0
 18 19  1  0  0  0
 18 69  1  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 19 72  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 73  1  0  0  0
 23 74  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 75  1  0  0  0
 25 76  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 77  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 78  1  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 30 80  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 81  1  0  0  0
 34 35  1  0  0  0
 34 82  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 37 84  1  0  0  0
 38 39  1  0  0  0
 38 85  1  0  0  0
 38 86  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39 87  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 88  1  0  0  0
 43 89  1  0  0  0
 43 90  1  0  0  0
M  END

>  <Chemical Name>
leukotriene C4

>  <PubChem CID>
5280493

>  <Formula>
C30H47N3O9S

>  <Molecular Weight>
625.778000

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

>  <XlogP>
0.7

>  <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)N

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

>  <InChI Key>
GWNVDXQDILPJIG-NXOLIXFESA-N

