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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-10-25 12:27:12 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005085

Secondary Accession Numbers

HMDB05085

Metabolite Identification

Common Name

Leukotriene B4 dimethylamide

Description

Leukotriene B4 dimethylamide is a derivative of Leukotriene B4 (LTB4) and was shown to inhibit neutrophil degranulation induced by LTB4. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 6288032 , 17623009 )Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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


  Mrv0541 02231220212D          

 26 25  0  0  1  0            999 V2000
   21.5407   -8.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -6.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682   -9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -6.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -7.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -12.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552   -9.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6841   -7.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -11.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6841   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2538  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -13.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682  -10.0550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5407  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6828  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1132   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8262  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1117  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 13  2  0  0  0  0
 19  3  1  1  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0005085
     RDKit          3D
Leukotriene B4 dimethylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -4.2843    2.8117   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    2.1452   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    0.9779   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.1094   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6852   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -1.7512    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -1.6651    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -0.5641    2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.0554    3.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954   -1.1054    4.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.3275    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.4596    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.0108    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.7681    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.2649   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.9360   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.2659   -1.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3296   -2.9192   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -2.3419    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.6840    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.2125    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.2505    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414   -0.5982    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922    1.6072    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0447    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376    2.5823   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    2.1519   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    3.6376   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    3.3089    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    1.8200   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    2.8870   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.5984   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3425   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -0.9533   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.2493   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.0461    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.2025   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -2.6598   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -2.5548    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.8882    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.3116    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.7929    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.8760    4.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.2950    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.4246    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.9858    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.7273    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.7284   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.4828   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.9296   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -3.8539   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -3.4428    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.9697    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -1.9386    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.0988   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    0.1153   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.3097    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.4654   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    1.9561    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    3.1238   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.1646   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    3.4448   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    2.8953    0.7986 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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END


  Mrv0541 02231220212D          

 26 25  0  0  1  0            999 V2000
   21.5407   -8.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -6.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682   -9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -6.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9697   -7.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1103  -12.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552   -9.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6841   -7.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -11.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6841   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8249  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2538  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958  -13.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9682  -10.0550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5407  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6828  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3987   -5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1132   -6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8262  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1117  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 13  2  0  0  0  0
 19  3  1  1  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005085

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1

> <INCHI_KEY>
BBJRTSLPWQUASB-UKODYPNASA-N

> <FORMULA>
C22H37NO3

> <MOLECULAR_WEIGHT>
363.5341

> <EXACT_MASS>
363.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72277593431036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
3.7659581946666663

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.86532369902022

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.720820347637158

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17888590993252718

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
114.60060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LTB4-dimethylamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005085
     RDKit          3D
Leukotriene B4 dimethylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -4.2843    2.8117   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    2.1452   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    0.9779   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.1094   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6852   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -1.7512    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -1.6651    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -0.5641    2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.0554    3.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954   -1.1054    4.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.3275    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.4596    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.0108    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.7681    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.2649   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.9360   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.2659   -1.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3296   -2.9192   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -2.3419    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.6840    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.2125    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.2505    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414   -0.5982    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922    1.6072    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0447    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376    2.5823   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    2.1519   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    3.6376   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    3.3089    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    1.8200   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    2.8870   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.5984   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3425   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -0.9533   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.2493   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.0461    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.2025   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -2.6598   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -2.5548    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.8882    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.3116    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.7929    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.8760    4.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.2950    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.4246    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.9858    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.7273    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.7284   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.4828   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.9296   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -3.8539   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -3.4428    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.9697    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -1.9386    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.0988   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    0.1153   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.3097    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.4654   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    1.9561    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    3.1238   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.1646   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    3.4448   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    2.8953    0.7986 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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  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  O   UNK     0      40.209 -16.459   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      42.877 -11.839   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.541 -17.229   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      45.544 -11.839   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      42.877 -16.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.877 -14.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.206 -21.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.206 -23.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.543 -17.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.210 -14.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.540 -21.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.872 -24.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.210 -12.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.540 -19.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.543 -18.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.207 -19.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.872 -25.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.873 -18.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.541 -18.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.209 -19.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.875 -19.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.544 -10.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.878 -12.609   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.876 -18.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.208 -18.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.542 -19.539   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   13                                                            
CONECT    3   19                                                            
CONECT    4   13   22   23                                                  
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    1    5   15                                                  
CONECT   10    6   13                                                       
CONECT   11    7   14                                                       
CONECT   12    8   17                                                       
CONECT   13    2    4   10                                                  
CONECT   14   11   18                                                       
CONECT   15    9   20                                                       
CONECT   16   18   19                                                       
CONECT   17   12                                                            
CONECT   18   14   16                                                       
CONECT   19    3   16   21                                                  
CONECT   20   15   24                                                       
CONECT   21   19   25                                                       
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24   20   26                                                       
CONECT   25   21   26                                                       
CONECT   26   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0005085
HETATM    1  C1  UNL     1      -4.284   2.812  -0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.456   2.145  -1.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.078   0.978  -2.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.367  -0.109  -1.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.209  -0.685  -0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.519  -1.751   0.552  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.255  -1.665   1.829  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.567  -0.564   2.752  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.235  -0.055   3.334  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.595  -1.105   4.018  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.333   0.328   2.223  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.380  -0.460   1.761  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.544   0.011   0.662  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.434  -0.768   0.170  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.247  -0.265  -0.926  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.237  -0.936  -1.485  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.605  -2.266  -1.031  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.330  -2.919  -2.070  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.387  -2.342   0.209  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.711  -1.684   0.235  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.730  -0.213   0.070  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.168   0.251   0.168  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.041  -0.598   0.356  1.00  0.00           O  
HETATM   24  N1  UNL     1       6.492   1.607   0.046  1.00  0.00           N  
HETATM   25  C21 UNL     1       7.850   2.045   0.139  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.438   2.582  -0.176  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.472   2.152  -0.229  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.863   3.638  -1.141  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.660   3.309   0.407  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.166   1.820  -0.383  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.977   2.887  -1.802  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.994   0.598  -2.541  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.408   1.342  -2.842  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.223  -0.953  -2.026  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.382   0.249  -0.956  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.648   0.046   0.485  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.066  -1.202  -0.727  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.213  -2.660  -0.010  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.725  -2.555   2.250  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.206  -0.888   3.609  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.005   0.312   2.262  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.432   0.793   4.002  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.174  -1.876   4.155  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.464   1.295   1.773  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.224  -1.425   2.185  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.691   0.986   0.223  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.529  -1.727   0.632  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.037   0.728  -1.324  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.759  -0.483  -2.329  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.686  -2.930  -0.930  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.449  -3.854  -1.722  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.563  -3.443   0.452  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.780  -1.970   1.085  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.249  -1.939   1.201  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.372  -2.099  -0.594  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.323   0.115  -0.877  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.185   0.310   0.910  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.503   1.465  -0.548  1.00  0.00           H  
HETATM   59  H33 UNL     1       8.249   1.956   1.189  1.00  0.00           H  
HETATM   60  H34 UNL     1       7.962   3.124  -0.114  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.612   2.165  -0.808  1.00  0.00           H  
HETATM   62  H36 UNL     1       5.884   3.445  -0.730  1.00  0.00           H  
HETATM   63  H37 UNL     1       5.002   2.895   0.799  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9   40   41
CONECT    9   10   11   42
CONECT   10   43
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   47
CONECT   15   16   16   48
CONECT   16   17   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   23   24
CONECT   24   25   26
CONECT   25   58   59   60
CONECT   26   61   62   63
END

HMDB0005085
     RDKit          3D
Leukotriene B4 dimethylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -4.2843    2.8117   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    2.1452   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    0.9779   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -0.1094   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6852   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -1.7512    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -1.6651    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -0.5641    2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.0554    3.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954   -1.1054    4.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.3275    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.4596    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.0108    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.7681    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.2649   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.9360   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.2659   -1.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3296   -2.9192   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -2.3419    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -1.6840    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.2125    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.2505    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414   -0.5982    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922    1.6072    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0447    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376    2.5823   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    2.1519   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    3.6376   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    3.3089    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    1.8200   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    2.8870   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.5984   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3425   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -0.9533   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.2493   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.0461    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.2025   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -2.6598   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -2.5548    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.8882    3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.3116    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.7929    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.8760    4.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.2950    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -1.4246    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.9858    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.7273    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.7284   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.4828   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.9296   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -3.8539   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -3.4428    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.9697    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -1.9386    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -2.0988   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    0.1153   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.3097    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.4654   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    1.9561    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    3.1238   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.1646   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    3.4448   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    2.8953    0.7986 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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
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 17 50  1  1
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LTB4 Dimethyl amide	HMDB
LTB4-Dimethylamide	HMDB
N,N-Dimethyl-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide	HMDB
[S-[R,s-(e,Z,e,Z)]]-5,12-dihydroxy-N,N-dimethyl-6,8,10,14-eicosatetraenamide	HMDB
LTB4dMA	HMDB
Leukotriene b4 dimethylamide	MeSH

Chemical Formula

C₂₂H₃₇NO₃

Average Molecular Weight

363.5341

Monoisotopic Molecular Weight

363.277344055

IUPAC Name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide

Traditional Name

LTB4-dimethylamide

CAS Registry Number

83024-92-4

SMILES

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

InChI Identifier

InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1

InChI Key

BBJRTSLPWQUASB-UKODYPNASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Leukotrienes (LMFA03020011 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0005085)
Membrane (HMDB: HMDB0005085)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	3.493	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.84	ALOGPS
logP	3.77	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.72	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	114.6 m³·mol⁻¹	ChemAxon
Polarizability	43.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	200.709	31661259
DarkChem	[M-H]-	194.34	31661259
DeepCCS	[M+H]+	201.122	30932474
DeepCCS	[M-H]-	198.726	30932474
DeepCCS	[M-2H]-	232.483	30932474
DeepCCS	[M+Na]+	207.626	30932474
AllCCS	[M+H]+	201.2	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.9	32859911
AllCCS	[M+HCOO]-	199.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene B4 dimethylamide	CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)N(C)C	4068.3	Standard polar	33892256
Leukotriene B4 dimethylamide	CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)N(C)C	2912.6	Standard non polar	33892256
Leukotriene B4 dimethylamide	CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)N(C)C	3150.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene B4 dimethylamide,1TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)N(C)C)O[Si](C)(C)C	3101.4	Semi standard non polar	33892256
Leukotriene B4 dimethylamide,1TMS,isomer #2	CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)N(C)C)O[Si](C)(C)C	3114.4	Semi standard non polar	33892256
Leukotriene B4 dimethylamide,2TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)N(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3136.5	Semi standard non polar	33892256
Leukotriene B4 dimethylamide,1TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](O)CCCC(=O)N(C)C)O[Si](C)(C)C(C)(C)C	3362.2	Semi standard non polar	33892256
Leukotriene B4 dimethylamide,1TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](CCCC(=O)N(C)C)O[Si](C)(C)C(C)(C)C	3368.5	Semi standard non polar	33892256
Leukotriene B4 dimethylamide,2TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)N(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3633.8	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 - Leukotriene B4 dimethylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6579000000-8c934e9462d2d7c37ac6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene B4 dimethylamide GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9102600000-ee229477075ad4710074	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene B4 dimethylamide 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 - Leukotriene B4 dimethylamide 10V, Positive-QTOF	splash10-01ot-0009000000-998e72a31c1359378401	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 20V, Positive-QTOF	splash10-0gxt-5679000000-527bebcda5b12fba53f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 40V, Positive-QTOF	splash10-000f-9530000000-88c8cb32eeb988974040	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 10V, Negative-QTOF	splash10-03di-0009000000-8fb4339f3468eb35a70f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 20V, Negative-QTOF	splash10-03xu-1129000000-0e3ae91fe1d964d01498	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 40V, Negative-QTOF	splash10-00di-9241000000-5f90e31e4be94fdd9bfb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 10V, Negative-QTOF	splash10-03di-0009000000-5845818a3db050661528	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 20V, Negative-QTOF	splash10-03dl-1239000000-ec456dee5f3047301726	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 40V, Negative-QTOF	splash10-007c-9274000000-1631deb55769407a4d34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 10V, Positive-QTOF	splash10-002b-0119000000-33de9f29a7c0db4ef963	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 20V, Positive-QTOF	splash10-0fba-3229000000-3b7b404fcc3d15cfd804	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene B4 dimethylamide 40V, Positive-QTOF	splash10-0aos-9220000000-d48f0f349576a05fc4e0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023624

KNApSAcK ID

Not Available

Chemspider ID

4446250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283126

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

Showell HJ, Otterness IG, Marfat A, Corey EJ: Inhibition of leukotriene B4-induced neutrophil degranulation by leukotriene B4-dimethylamide. Biochem Biophys Res Commun. 1982 Jun 15;106(3):741-7. [PubMed:6288032 ]
Murphy RC, Gijon MA: Biosynthesis and metabolism of leukotrienes. Biochem J. 2007 Aug 1;405(3):379-95. [PubMed:17623009 ]
Lipid Maps (LMFA03020011) [Link]

Showing metabocard for Leukotriene B4 dimethylamide (HMDB0005085)

MOL for HMDB0005085 (Leukotriene B4 dimethylamide)

3D MOL for HMDB0005085 (Leukotriene B4 dimethylamide)

3D SDF for HMDB0005085 (Leukotriene B4 dimethylamide)

3D-SDF for HMDB0005085 (Leukotriene B4 dimethylamide)

PDB for HMDB0005085 (Leukotriene B4 dimethylamide)

3D PDB for HMDB0005085 (Leukotriene B4 dimethylamide)

SMILES for HMDB0005085 (Leukotriene B4 dimethylamide)

INCHI for HMDB0005085 (Leukotriene B4 dimethylamide)

Structure for HMDB0005085 (Leukotriene B4 dimethylamide)

3D Structure for HMDB0005085 (Leukotriene B4 dimethylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra