NP-MRD: Showing NP-Card for leukotriene-C4 (NP0092280)

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Record Information

Version

2.0

Created at

2022-05-11 19:02:17 UTC

Updated at

2022-05-11 19:02:18 UTC

NP-MRD ID

NP0092280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leukotriene-C4

Description

Leukotriene C4, also known as 5S,6R-LTC(sub 4) or LTC4, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Thus, leukotriene C4 is considered to be an eicosanoid lipid molecule. Leukotriene C4 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, leukotriene C4 participates in a number of enzymatic reactions. In particular, leukotriene C4 can be biosynthesized from leukotriene A4 and glutathione; which is catalyzed by the enzyme leukotriene C4 synthase. In addition, leukotriene C4 can be converted into leukotriene D4 and L-glutamic acid through its interaction with the enzyme Gamma-glutamyltranspeptidase 1. In humans, leukotriene C4 is involved in mefenamic acid action pathway. Outside of the human body, Leukotriene C4 has been detected, but not quantified in, several different foods, such as romaine lettuces, mung beans, annual wild rices, dandelions, and java plums. This could make leukotriene C4 a potential biomarker for the consumption of these foods. Leukotriene C4, with regard to humans, has been found to be associated with several diseases such as leukotriene c4-synthesis deficiency, aseptic meningitis, hydrocephalus, and aids; leukotriene C4 has also been linked to the inborn metabolic disorder glutathione synthetase deficiency. leukotriene-C4 is found in Mus musculus. leukotriene-C4 was first documented in 1984 (PMID: 6440558). A leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage (PMID: 2558123) (PMID: 8608646) (PMID: 8939179) (PMID: 3421265) (PMID: 3418380) (PMID: 2007712).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652303192023122D          

 43 42  0  0  0  0            999 V2000
 9997.0164 9998.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9996.296010001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.581310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.866910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9994.152410002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.582910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.296510001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1 27  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
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  9 10  1  0  0  0  0
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 40 42  2  0  0  0  0
M  END

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 40 88  1  0
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 43 90  1  0
M  END

  Mrv1652303192023122D          

 43 42  0  0  0  0            999 V2000
 9997.0164 9998.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.0164 9999.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.724910000.2395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.724910001.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.010410001.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.296010001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.581310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.866910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.152410001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.436110001.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.152410002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.010410002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.439310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.153810001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.868210001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.582910001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.296510001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121510001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.837210001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.550810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.375810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.089410001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.805110001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.518710001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.234410001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.950110001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3040 9998.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5896 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8834 9998.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1689 9998.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4627 9998.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.7483 9998.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0398 9998.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7483 9999.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4627 9997.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5896 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7329 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4474 9998.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1618 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8763 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5911 9998.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8763 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7329 9997.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 27  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  2  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 35  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0092280

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
GWNVDXQDILPJIG-NXOLIXFESA-N

> <FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.774

> <EXACT_MASS>
625.303300807

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38120703931737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.01464809045760897

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
168.511

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene C4

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8661.0978664.783   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.0978666.323   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0    8662.4208667.114   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0    8662.4208668.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.0868669.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8659.7538668.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8658.4188669.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8657.0858668.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8655.7518669.424   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8654.4148668.654   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8655.7518670.964   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8661.0868670.964   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8663.7538669.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.0878668.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.4218669.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.7558668.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.0878669.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.6278669.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.9638668.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8673.2958669.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.8358669.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.1678668.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8677.5038669.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8678.8358668.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8680.1718669.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8681.5078668.654   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8659.7678664.011   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8658.4348664.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8657.1168663.989   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8655.7828664.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8654.4648663.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8653.1308664.737   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8651.8088663.943   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8653.1308666.277   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0    8654.4648662.425   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0    8658.4348666.323   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8662.4358664.011   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8663.7688664.783   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0    8665.1028664.011   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8666.4368664.783   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8667.7708664.011   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8666.4368666.323   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8662.4358662.471   0.000  0.00  0.00           O+0
CONECT    1    2   27   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   28                                                            
CONECT   37    1   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
(R-(R,s-(e,e,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine	ChEBI
5S,6R-LTC(Sub 4)	ChEBI
5S-Hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid	ChEBI
LTC (Sub 4)	ChEBI
LTC4	ChEBI
(R-(R,s-(e,e,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-g-glutamyl-L-cysteinyl)glycine	Generator
(R-(R,s-(e,e,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-γ-glutamyl-L-cysteinyl)glycine	Generator
5S-Hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoate	Generator
Leukotriene C-1	HMDB
Leukotriene C-4	HMDB
Leukotrienes C	HMDB
Leukotriene C	HMDB
Leukotriene C 1	HMDB
Leukotriene C 4	HMDB
Leukotriene C1	HMDB
(R-(R,s-(e,e,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-glycine	HMDB
5S,6R-LTC	HMDB
L-gamma-Glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraenyl]-L-cysteinyl-glycine	HMDB
Leucotriene C4	HMDB
LTC	HMDB
[R-[R,s-(e,e,Z,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-gamma-glutamyl-L-cysteinyl]-glycine 5S,6R-LTC4	HMDB
5S,6R-LTC4	HMDB
Leukotriene C4	HMDB

Chemical Formula

C₃₀H₄₇N₃O₉S

Average Mass

625.7740 Da

Monoisotopic Mass

625.30330 Da

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

leukotriene C4

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

GWNVDXQDILPJIG-NXOLIXFESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Leukotriene
Hydroxyeicosatetraenoic acid
Eicosanoid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
L-alpha-amino acid
Alpha-amino acid
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Secondary alcohol
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

leukotriene (CHEBI:16978 )
Leukotrienes (C02166 )
Leukotrienes (LMFA03020003 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.04	ALOGPS
logP	-0.015	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	168.51 m³·mol⁻¹	ChemAxon
Polarizability	68.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001198

DrugBank ID

DB08855

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030979

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02166

BioCyc ID

LEUKOTRIENE-C4

BiGG ID

Not Available

Wikipedia Link

Leukotriene_C4

METLIN ID

Not Available

PubChem Compound

5280493

PDB ID

Not Available

ChEBI ID

16978

Good Scents ID

Not Available

References

General References

Sawazaki Y: [Leukotriene B4, leukotriene C4 and prostaglandin E2 in the serum, synovial fluid and synovium in patients with rheumatoid arthritis]. Nihon Ika Daigaku Zasshi. 1989 Dec;56(6):559-64. doi: 10.1272/jnms1923.56.559. [PubMed:2558123 ]
Heimburger M, Palmblad JE: Effects of leukotriene C4 and D4, histamine and bradykinin on cytosolic calcium concentrations and adhesiveness of endothelial cells and neutrophils. Clin Exp Immunol. 1996 Mar;103(3):454-60. doi: 10.1111/j.1365-2249.1996.tb08302.x. [PubMed:8608646 ]
Lane SJ, Lee TH: Mast cell effector mechanisms. J Allergy Clin Immunol. 1996 Nov;98(5 Pt 2):S67-71; discussion S71-2. doi: 10.1016/s0091-6749(96)80131-x. [PubMed:8939179 ]
Romero R, Wu YK, Mazor M, Hobbins JC, Mitchell MD: Increased amniotic fluid leukotriene C4 concentration in term human parturition. Am J Obstet Gynecol. 1988 Sep;159(3):655-7. doi: 10.1016/s0002-9378(88)80028-0. [PubMed:3421265 ]
Paoletti P, Gaetani P, Grignani G, Pacchiarini L, Silvani V, Rodriguez y Baena R: CSF leukotriene C4 following subarachnoid hemorrhage. J Neurosurg. 1988 Oct;69(4):488-93. doi: 10.3171/jns.1988.69.4.0488. [PubMed:3418380 ]
De Servi S, Ricevuti G, Mazzone A, Pasotti D, Bramucci E, Angoli L, Specchia G: Transcardiac release of leukotriene C4 by neutrophils in patients with coronary artery disease. J Am Coll Cardiol. 1991 Apr;17(5):1125-8. doi: 10.1016/0735-1097(91)90842-w. [PubMed:2007712 ]
Koshino T, Takano S, Houjo T, Sano Y, Kudo K, Kihara H, Kitani S, Takaishi T, Hirai K, Ito K, Morita Y: Expression of 5-lipoxygenase and 5-lipoxygenase-activating protein mRNAs in the peripheral blood leukocytes of asthmatics. Biochem Biophys Res Commun. 1998 Jun 18;247(2):510-3. doi: 10.1006/bbrc.1998.8789. [PubMed:9642160 ]
Richter L, Hesselbarth N, Eitner K, Schubert K, Bosseckert H, Krell H: Increased biliary secretion of cysteinyl-leukotrienes in human bile duct obstruction. J Hepatol. 1996 Nov;25(5):725-32. doi: 10.1016/s0168-8278(96)80245-5. [PubMed:8938552 ]
Sternfeld M, Fink A, Bentwich Z, Eliraz A: The role of acupuncture in asthma: changes in airways dynamics and LTC4 induced LAI. Am J Chin Med. 1989;17(3-4):129-34. doi: 10.1142/S0192415X89000206. [PubMed:2633615 ]
Ponicke K, Forster W: Influence of leukotriene C4 on aggregation and on malondialdehyde formation of human blood platelets. Biomed Biochim Acta. 1984;43(8-9):S459-62. [PubMed:6440558 ]

Showing NP-Card for leukotriene-C4 (NP0092280)

MOL for NP0092280 (leukotriene-C4)

3D MOL for NP0092280 (leukotriene-C4)

3D SDF for NP0092280 (leukotriene-C4)

3D-SDF for NP0092280 (leukotriene-C4)

PDB for NP0092280 (leukotriene-C4)

3D PDB for NP0092280 (leukotriene-C4)

SMILES for NP0092280 (leukotriene-C4)

INCHI for NP0092280 (leukotriene-C4)

Structure for NP0092280 (leukotriene-C4)

3D Structure for NP0092280 (leukotriene-C4)