Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-10-25 12:07:48 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005084

Secondary Accession Numbers

HMDB05084

Metabolite Identification

Common Name

N-Acetyl-leukotriene E4

Description

N-Acetyl-leukotriene E4, also known as N acetyl LTE4 or N-ac-lte4, belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Thus, N-acetyl-leukotriene E4 is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on N-Acetyl-leukotriene E4.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220212D          

 33 32  0  0  1  0            999 V2000
   16.7313  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3023  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -12.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -11.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -11.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -10.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -9.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8733   -8.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -6.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3023   -6.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313   -6.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -6.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -9.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3023   -9.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -10.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -11.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -11.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -12.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163  -11.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0005084
     RDKit          3D
N-Acetyl-leukotriene E4
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.2984   -1.5111   -2.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040   -2.3783   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -1.9615   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -0.5896   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -0.4172   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    0.8613   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.0410   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.0907    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.0617    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.2495    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.2057    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.3484    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    0.3436    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.5057    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.4843    1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2946   -0.4004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.5344   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -1.5827   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4420   -2.8103   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -3.9323   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -5.1870   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.8260   -2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.2107    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -2.0274    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -0.0919    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.8590    0.8734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    2.6376    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.5617    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    3.9184    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    4.1558    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    3.7729   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    2.8263   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    4.4516   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0615   -1.4696   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -0.5147   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2965   -1.9997   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -3.4450   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.3988   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -2.7144   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -2.0328   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.4442   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2251   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -0.4780   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.2716   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    1.7757   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    2.0276   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.0892    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.1883   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.0700    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.3085    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.0899    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.4776    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.2102    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.6474    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.1055    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.4533   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -0.8647   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -1.7661   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -2.8929   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -5.1576   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -6.0621   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -5.3774   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.5731    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    1.6980    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.0575   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.9084    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    2.6682    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    4.3159    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    4.6199    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392    3.8049    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    5.2920    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    5.2102   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
M  END


  Mrv0541 02231220212D          

 33 32  0  0  1  0            999 V2000
   16.7313  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3023  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -12.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -11.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -11.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -10.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -9.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8733   -8.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -6.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3023   -6.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313   -6.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -6.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -9.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3023   -9.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -10.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -11.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -11.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -12.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163  -11.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005084

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m1/s1

> <INCHI_KEY>
BGGYAYMMFYBWEX-KDFQUNDDSA-N

> <FORMULA>
C25H39NO6S

> <MOLECULAR_WEIGHT>
481.645

> <EXACT_MASS>
481.249808675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16689558821063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.190220014666666

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.584661274481932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8710837656443737

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4948219253287416

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
137.0635

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005084
     RDKit          3D
N-Acetyl-leukotriene E4
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.2984   -1.5111   -2.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040   -2.3783   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -1.9615   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -0.5896   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -0.4172   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    0.8613   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.0410   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.0907    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.0617    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.2495    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.2057    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.3484    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    0.3436    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.5057    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.4843    1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2946   -0.4004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.5344   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -1.5827   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4420   -2.8103   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -3.9323   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -5.1870   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.8260   -2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.2107    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -2.0274    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -0.0919    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.8590    0.8734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    2.6376    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.5617    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    3.9184    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    4.1558    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    3.7729   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    2.8263   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    4.4516   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0615   -1.4696   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -0.5147   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2965   -1.9997   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -3.4450   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.3988   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -2.7144   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -2.0328   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.4442   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2251   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -0.4780   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.2716   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    1.7757   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    2.0276   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.0892    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.1883   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.0700    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.3085    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.0899    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.4776    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.2102    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.6474    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.1055    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.4533   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -0.8647   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -1.7661   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -2.8929   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -5.1576   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -6.0621   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -5.3774   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.5731    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    1.6980    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.0575   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.9084    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    2.6682    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    4.3159    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    4.6199    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392    3.8049    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    5.2920    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    5.2102   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      31.232 -26.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.898 -26.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.564 -26.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.231 -26.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.897 -26.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.563 -26.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.230 -26.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.230 -24.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.896 -23.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.896 -22.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.230 -21.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.230 -19.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.563 -19.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.563 -17.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.897 -16.872   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      25.897 -15.332   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      27.231 -14.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.231 -13.022   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      28.564 -12.252   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      29.898 -13.022   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.898 -14.562   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.232 -12.252   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      25.897 -12.252   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.897 -10.712   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.563 -13.022   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      27.231 -17.642   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      28.564 -16.872   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.231 -19.182   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.865 -20.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.865 -21.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.128 -22.312   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.128 -23.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.390 -21.583   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0005084
HETATM    1  C1  UNL     1      10.298  -1.511  -2.486  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.304  -2.378  -1.762  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.895  -1.962  -1.901  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.524  -0.590  -1.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.017  -0.417  -1.697  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.483   0.861  -1.265  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.527   1.041  -0.431  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.780  -0.091   0.262  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.906   0.062   1.650  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.678   0.249   2.562  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.625   0.206   1.580  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.383   0.348   2.123  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.845   0.344   1.384  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.040   0.506   1.981  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.284   0.484   1.155  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.860  -0.295  -0.400  1.00  0.00           S  
HETATM   17  C16 UNL     1      -4.303  -0.534  -1.423  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.191  -1.583  -0.826  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.442  -2.810  -0.720  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.814  -3.932  -1.504  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.048  -5.187  -1.378  1.00  0.00           C  
HETATM   22  O1  UNL     1      -5.798  -3.826  -2.288  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.937  -1.211   0.368  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.858  -2.027   1.368  1.00  0.00           O  
HETATM   25  O3  UNL     1      -6.704  -0.092   0.519  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.830   1.859   0.873  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.891   2.638   0.163  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.322   2.562   2.086  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.883   3.918   1.943  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.100   4.156   1.156  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.030   3.773  -0.251  1.00  0.00           C  
HETATM   32  O5  UNL     1      -6.744   2.826  -0.715  1.00  0.00           O  
HETATM   33  O6  UNL     1      -5.163   4.452  -1.133  1.00  0.00           O  
HETATM   34  H1  UNL     1      10.061  -1.470  -3.568  1.00  0.00           H  
HETATM   35  H2  UNL     1      10.378  -0.515  -2.012  1.00  0.00           H  
HETATM   36  H3  UNL     1      11.297  -2.000  -2.418  1.00  0.00           H  
HETATM   37  H4  UNL     1       9.365  -3.445  -2.146  1.00  0.00           H  
HETATM   38  H5  UNL     1       9.626  -2.399  -0.681  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.266  -2.714  -1.320  1.00  0.00           H  
HETATM   40  H7  UNL     1       7.519  -2.033  -2.947  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.619  -0.444  -0.331  1.00  0.00           H  
HETATM   42  H9  UNL     1       8.007   0.225  -1.984  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.876  -0.478  -2.822  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.550  -1.272  -1.237  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.943   1.776  -1.700  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.141   2.028  -0.135  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.282  -1.089   0.000  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.832  -0.188  -0.263  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.802   0.070   2.185  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.221   0.308   3.346  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.583   0.090   0.558  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.315   0.478   3.195  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.909   0.210   0.311  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.099   0.647   3.010  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.003  -0.106   1.700  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.845   0.453  -1.502  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.993  -0.865  -2.450  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.991  -1.766  -1.626  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.625  -2.893  -0.087  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.452  -5.158  -0.453  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.736  -6.062  -1.301  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.393  -5.377  -2.249  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.653   0.573   1.272  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.663   1.698   0.182  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.256   2.058  -0.316  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.112   1.908   2.550  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.461   2.668   2.814  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.011   4.316   3.005  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.062   4.620   1.557  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.039   3.805   1.645  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.244   5.292   1.138  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.473   5.210  -1.734  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    7   45
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   10   49
CONECT   10   11   50
CONECT   11   12   12   51
CONECT   12   13   52
CONECT   13   14   14   53
CONECT   14   15   54
CONECT   15   16   26   55
CONECT   16   17
CONECT   17   18   56   57
CONECT   18   19   23   58
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60   61   62
CONECT   23   24   24   25
CONECT   25   63
CONECT   26   27   28   64
CONECT   27   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   32   32   33
CONECT   33   72
END

HMDB0005084
     RDKit          3D
N-Acetyl-leukotriene E4
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.2984   -1.5111   -2.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040   -2.3783   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -1.9615   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -0.5896   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -0.4172   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    0.8613   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.0410   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.0907    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.0617    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.2495    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.2057    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.3484    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    0.3436    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.5057    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.4843    1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2946   -0.4004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.5344   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -1.5827   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4420   -2.8103   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -3.9323   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -5.1870   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.8260   -2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.2107    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -2.0274    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036   -0.0919    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.8590    0.8734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    2.6376    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.5617    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    3.9184    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    4.1558    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    3.7729   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    2.8263   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    4.4516   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0615   -1.4696   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -0.5147   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2965   -1.9997   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -3.4450   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -2.3988   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -2.7144   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -2.0328   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.4442   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2251   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -0.4780   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.2716   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    1.7757   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    2.0276   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.0892    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.1883   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.0700    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.3085    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.0899    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.4776    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.2102    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.6474    3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.1055    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.4533   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -0.8647   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -1.7661   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -2.8929   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -5.1576   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -6.0621   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -5.3774   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.5731    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    1.6980    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.0575   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.9084    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    2.6682    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    4.3159    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    4.6199    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392    3.8049    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    5.2920    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    5.2102   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N Acetyl lte4	HMDB
N-Ac-lte4	HMDB
N-Acetyl-lte4	HMDB
N-Acetylleukotriene e4	HMDB
NAcLTE4	HMDB
[5S-[5R,6S(s*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-eicosatetraenoate	HMDB
[5S-[5R,6S(s*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-eicosatetraenoic acid	HMDB

Chemical Formula

C₂₅H₃₉NO₆S

Average Molecular Weight

481.645

Monoisotopic Molecular Weight

481.249808675

IUPAC Name

(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

80115-95-3

SMILES

CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m1/s1

InChI Key

BGGYAYMMFYBWEX-KDFQUNDDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Long-chain fatty acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
S-alkyl-l-cysteine
Alpha-amino acid or derivatives
Thia fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22624806)

Cellular substructure

Extracellular (HMDB: HMDB0005084)
Membrane (HMDB: HMDB0005084)

Source

Exogenous

Exogenous (HMDB: HMDB0005084)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0005084)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	3.698	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	137.06 m³·mol⁻¹	ChemAxon
Polarizability	55.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.271	31661259
DarkChem	[M-H]-	217.608	31661259
DeepCCS	[M+H]+	222.947	30932474
DeepCCS	[M-H]-	220.551	30932474
DeepCCS	[M-2H]-	253.436	30932474
DeepCCS	[M+Na]+	229.145	30932474
AllCCS	[M+H]+	226.1	32859911
AllCCS	[M+H-H2O]+	224.2	32859911
AllCCS	[M+NH4]+	227.8	32859911
AllCCS	[M+Na]+	228.2	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	225.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.53 minutes	32390414
Predicted by Siyang on May 30, 2022	19.4001 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3543.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	835.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	610.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1738.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	733.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1912.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	582.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	252.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	176.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-leukotriene E4	CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O	6096.5	Standard polar	33892256
N-Acetyl-leukotriene E4	CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O	3337.4	Standard non polar	33892256
N-Acetyl-leukotriene E4	CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O	3910.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-leukotriene E4,1TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O	3944.7	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3996.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C	3967.4	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C)[C@H](O)CCCC(=O)O	3934.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3957.4	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	3926.2	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@H](O)CCCC(=O)O	3882.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3978.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3936.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	3881.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3935.1	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3882.0	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	3824.8	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3879.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3822.7	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3642.3	Standard non polar	33892256
N-Acetyl-leukotriene E4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4206.5	Standard polar	33892256
N-Acetyl-leukotriene E4,1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4187.8	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4244.3	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4221.8	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,1TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4155.9	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4448.5	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4408.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4338.3	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4485.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4401.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,2TBDMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4366.2	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4648.9	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4560.9	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4512.6	Semi standard non polar	33892256
N-Acetyl-leukotriene E4,3TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4590.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-leukotriene E4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9105300000-d227e38dec5bec69bda8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-leukotriene E4 GC-MS (3 TMS) - 70eV, Positive	splash10-01x3-9120317000-b51444a913ce4734d592	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-leukotriene E4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-leukotriene E4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 10V, Positive-QTOF	splash10-03ej-0101900000-9e532e594641b71cd597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 20V, Positive-QTOF	splash10-000i-1925800000-929e86b373a89cae7c7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 40V, Positive-QTOF	splash10-00m0-4649200000-ed5063fa0cc6771534fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 10V, Negative-QTOF	splash10-01q9-0204900000-061785437473c97d46da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 20V, Negative-QTOF	splash10-0gx9-1429200000-49d7686b7a0717f1d17d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 40V, Negative-QTOF	splash10-0bvr-9711000000-79e44a9afb77aed2107c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 10V, Negative-QTOF	splash10-001i-0001900000-52c53f7cb7759d5f8279	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 20V, Negative-QTOF	splash10-001i-2319000000-8c6c79f016bc4e0fd04f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 40V, Negative-QTOF	splash10-0a59-9101000000-f7b5bc6aacc809d9a4fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 10V, Positive-QTOF	splash10-0gwr-3907500000-0cdfd99a900a6547267e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 20V, Positive-QTOF	splash10-0frl-3903000000-2eba6f1bf61972f39a50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-leukotriene E4 40V, Positive-QTOF	splash10-0a5c-2900000000-7608e7a899115dd2f9ec	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22624806	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023623

KNApSAcK ID

Not Available

Chemspider ID

30776568

KEGG Compound ID

C11361

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sala A, Voelkel N, Maclouf J, Murphy RC: Leukotriene E4 elimination and metabolism in normal human subjects. J Biol Chem. 1990 Dec 15;265(35):21771-8. [PubMed:2174886 ]
Lipid Maps (LMFA03020008) [Link]

Showing metabocard for N-Acetyl-leukotriene E4 (HMDB0005084)

MOL for HMDB0005084 (N-Acetyl-leukotriene E4)

3D MOL for HMDB0005084 (N-Acetyl-leukotriene E4)

3D SDF for HMDB0005084 (N-Acetyl-leukotriene E4)

3D-SDF for HMDB0005084 (N-Acetyl-leukotriene E4)

PDB for HMDB0005084 (N-Acetyl-leukotriene E4)

3D PDB for HMDB0005084 (N-Acetyl-leukotriene E4)

SMILES for HMDB0005084 (N-Acetyl-leukotriene E4)

INCHI for HMDB0005084 (N-Acetyl-leukotriene E4)

Structure for HMDB0005084 (N-Acetyl-leukotriene E4)

3D Structure for HMDB0005084 (N-Acetyl-leukotriene E4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra