
 Leukotriene C3

 92 91  0  0  0  0  0  0  0  0999 V2000
    9.1026   -5.2196    0.9990 C   0  0  0  0  0
    8.5547   -3.8018    0.9906 C   0  0  0  0  0
    9.6527   -2.7731    1.2610 C   0  0  0  0  0
    9.0876   -1.3525    1.2644 C   0  0  0  0  0
   10.1829   -0.3111    1.5001 C   0  0  0  0  0
    9.5983    1.1016    1.5173 C   0  0  0  0  0
   10.6831    2.1613    1.7178 C   0  0  0  0  0
   10.0717    3.5629    1.7506 C   0  0  0  0  0
   11.1192    4.6248    1.9271 C   0  0  0  0  0
   11.3271    5.6108    1.0419 C   0  0  0  0  0
   12.2991    6.6592    1.2488 C   0  0  0  0  0
   12.4453    7.6890    0.4017 C   0  0  0  0  0
   13.3682    8.7740    0.6456 C   0  0  0  0  0
   13.4221    9.8712   -0.1282 C   0  0  0  0  0
   14.2706   11.1115    0.0845 C   0  0  0  0  0
   13.5347   12.1306    1.0059 C   0  0  0  0  0
   13.6134   11.8149    2.5103 C   0  0  0  0  0
   12.6120   12.6340    3.3323 C   0  0  0  0  0
   12.5655   12.1579    4.7845 C   0  0  0  0  0
   11.5320   12.9152    5.5727 C   0  0  0  0  0
   11.0091   13.9754    5.2745 O   0  0  0  0  0
   11.2211   12.2963    6.7278 O   0  0  0  0  0
   14.0347   13.4524    0.7555 O   0  0  0  0  0
   15.9881   10.6516    0.5754 S   0  0  0  0  0
   16.8013   12.2856    0.4164 C   0  0  0  0  0
   18.3365   12.1645    0.4801 C   0  0  0  0  0
   18.9061   11.8393   -0.9152 C   0  0  0  0  0
   19.3744   10.7244   -1.1627 O   0  0  0  0  0
   18.8444   12.7291   -1.9480 N   0  0  0  0  0
   18.4599   14.1365   -1.9763 C   0  0  0  0  0
   19.6741   15.0272   -1.7875 C   0  0  0  0  0
   20.6195   14.7923   -1.0511 O   0  0  0  0  0
   19.6017   16.1796   -2.4778 O   0  0  0  0  0
   18.9880   13.3612    1.0332 N   0  0  0  0  0
   19.0753   13.7560    2.3352 C   0  0  0  0  0
   19.7149   14.7711    2.6085 O   0  0  0  0  0
   18.4316   12.9235    3.4230 C   0  0  0  0  0
   19.4209   11.8836    3.9519 C   0  0  0  0  0
   18.8255   11.0133    5.0626 C   0  0  0  0  0
   17.7105   10.1158    4.5081 C   0  0  0  0  0
   16.5360   10.4230    4.3887 O   0  0  0  0  0
   18.1521    8.9129    4.0777 O   0  0  0  0  0
   19.9038   10.1887    5.6588 N   0  0  0  0  0
    8.3017   -5.9360    0.7906 H   0  0  0  0  0
    9.5344   -5.4670    1.9740 H   0  0  0  0  0
    9.8781   -5.3456    0.2369 H   0  0  0  0  0
    7.7679   -3.7159    1.7491 H   0  0  0  0  0
    8.0903   -3.6020    0.0179 H   0  0  0  0  0
   10.4326   -2.8582    0.4946 H   0  0  0  0  0
   10.1252   -2.9829    2.2283 H   0  0  0  0  0
    8.3230   -1.2649    2.0460 H   0  0  0  0  0
    8.5933   -1.1518    0.3059 H   0  0  0  0  0
   10.9397   -0.3880    0.7101 H   0  0  0  0  0
   10.6867   -0.5128    2.4531 H   0  0  0  0  0
    8.8558    1.1798    2.3210 H   0  0  0  0  0
    9.0727    1.2921    0.5735 H   0  0  0  0  0
   11.4178    2.0937    0.9056 H   0  0  0  0  0
   11.2200    1.9668    2.6549 H   0  0  0  0  0
    9.3633    3.6368    2.5846 H   0  0  0  0  0
    9.4974    3.7354    0.8320 H   0  0  0  0  0
   11.7007    4.5809    2.8457 H   0  0  0  0  0
   10.7300    5.6539    0.1330 H   0  0  0  0  0
   12.9033    6.6049    2.1520 H   0  0  0  0  0
   11.8297    7.7487   -0.4934 H   0  0  0  0  0
   14.0058    8.6923    1.5238 H   0  0  0  0  0
   12.7572    9.9362   -0.9890 H   0  0  0  0  0
   14.3858   11.5719   -0.9055 H   0  0  0  0  0
   12.4800   12.1529    0.7007 H   0  0  0  0  0
   14.6188   12.0305    2.8901 H   0  0  0  0  0
   13.4111   10.7532    2.6817 H   0  0  0  0  0
   11.6111   12.5474    2.8910 H   0  0  0  0  0
   12.8806   13.6965    3.3026 H   0  0  0  0  0
   13.5389   12.2963    5.2663 H   0  0  0  0  0
   12.3043   11.0936    4.8099 H   0  0  0  0  0
   10.5561   12.8835    7.1446 H   0  0  0  0  0
   13.4554   14.0785    1.2251 H   0  0  0  0  0
   16.4374   12.9222    1.2257 H   0  0  0  0  0
   16.4728   12.7264   -0.5277 H   0  0  0  0  0
   18.6254   11.3406    1.1422 H   0  0  0  0  0
   19.3015   12.3651   -2.7771 H   0  0  0  0  0
   17.7309   14.3740   -1.2011 H   0  0  0  0  0
   18.0235   14.3196   -2.9626 H   0  0  0  0  0
   20.4208   16.6630   -2.2335 H   0  0  0  0  0
   19.6457   13.8734    0.4465 H   0  0  0  0  0
   17.5188   12.4551    3.0563 H   0  0  0  0  0
   18.1257   13.6029    4.2276 H   0  0  0  0  0
   20.3067   12.4102    4.3323 H   0  0  0  0  0
   19.7741   11.2523    3.1267 H   0  0  0  0  0
   18.3990   11.6307    5.8608 H   0  0  0  0  0
   17.3605    8.4911    3.6810 H   0  0  0  0  0
   20.2030    9.5157    4.9467 H   0  0  0  0  0
   19.5002    9.6114    6.3972 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  1  0  0  0
  6 55  1  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  7 58  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  8 60  1  0  0  0
  9 10  2  0  0  0
  9 61  1  0  0  0
 10 11  1  0  0  0
 10 62  1  0  0  0
 11 12  2  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 13 14  2  0  0  0
 13 65  1  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 68  1  0  0  0
 17 18  1  0  0  0
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 17 70  1  0  0  0
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 18 72  1  0  0  0
 19 20  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
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 23 76  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 77  1  0  0  0
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 26 34  1  0  0  0
 26 27  1  0  0  0
 26 79  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 30 82  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 83  1  0  0  0
 34 35  1  0  0  0
 34 84  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 85  1  0  0  0
 37 86  1  0  0  0
 38 39  1  0  0  0
 38 87  1  0  0  0
 38 88  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39 89  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 90  1  0  0  0
 43 91  1  0  0  0
 43 92  1  0  0  0
M  END

>  <Chemical Name>
Leukotriene C3

>  <PubChem CID>
5214901

>  <Formula>
C30H49N3O9S

>  <Molecular Weight>
627.794000

>  <IUPAC Name>
6-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
CCCCCCCCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C30H49N3O9S/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/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)

>  <InChI Key>
AIJDQMYBRDJHHT-UHFFFAOYSA-N

