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Showing metabocard for Leukotriene C4 (HMDB0001198)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6)transporters (1) Show 7 proteinsXML
enzymes (6)transporters (1) Show 7 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:59:13 UTC
HMDB IDHMDB0001198
Secondary Accession Numbers
  • HMDB0006015
  • HMDB01198
  • HMDB06015
Metabolite Identification
Common NameLeukotriene C4
DescriptionLeukotriene C4 (LTC4) is a cysteinyl leukotriene (CysLT), a family of potent inflammatory mediators. Eosinophils, one of the principal cell types recruited to and activated at sites of allergic inflammation, is capable of elaborating lipid mediators, including leukotrienes derived from the oxidative metabolism of arachidonic acid (AA). Potentially activated eosinophils may elaborate greater quantities of LTC4, than normal eosinophils. These activated eosinophils thus are primed for enhanced LTC4 generation in response to subsequent stimuli. Some recognized priming stimuli are chemoattractants (e.g. eotaxin, PAF) that may participate in the recruitment of eosinophils to sites of allergic inflammation. The mechanisms by which chemoattractants and other activating cytokines (e.g. interleukin (IL)-5) or extracellular matrix components (e.g. fibronectin) enhance eosinophil eicosanoid formation are pertinent to the functions of these eicosanoids as paracrine mediators of allergic inflammation. Some eosinophil-derived eicosanoids may be active in down-regulating inflammation. It is increasingly likely that eicosanoids synthesized within cells, including eosinophils, may have intracellular (e.g. intracrine) roles in regulating cell functions, in addition to the more recognized activities of eicosanoids as paracrine mediators of inflammation. Acting extracellularly, the cysteinyl leukotrienes (CysLTs) LTC4 and its extracellular derivatives, LTD4 and LTE4 are key paracrine mediators pertinent to asthma and allergic diseases. Based on their receptor-mediated capabilities, they can elicit bronchoconstriction, mucus hypersecretion, bronchial hyperresponsiveness, increased microvascular permeability, and additional eosinophil infiltration. Eosinophils are a major source of CysLTs and have been identified as the principal LTC4 synthase expressing cells in bronchial mucosal biopsies of asthmatic subjects (PMID: 12895596 ). 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
Data?1582752183
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001198 (Leukotriene C4)


  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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 9999.8763 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0001198 (Leukotriene C4)

HMDB0001198
     RDKit          3D
Leukotriene C4
 90 89  0  0  0  0  0  0  0  0999 V2000
    9.6709    0.7464    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    1.4353    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8909    1.9348   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    1.5880   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    2.7325   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267    2.6790    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.5988    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0681   -2.6138   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.7532    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.2307   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.8254   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.4658   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.0037   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1684   -1.3165    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5207   -3.9087   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 87  1  0
 40 88  1  0
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 43 90  1  0
M  END
Download

3D SDF for HMDB0001198 (Leukotriene C4)


  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>
HMDB0001198

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0001198 (Leukotriene C4)

HMDB0001198
     RDKit          3D
Leukotriene C4
 90 89  0  0  0  0  0  0  0  0999 V2000
    9.6709    0.7464    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    1.4353    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    2.3292   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8909    1.9348   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    1.5880   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    2.7325   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267    2.6790    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.5988    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    0.1884    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -0.6158    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -0.2173    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -1.0971    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.7010    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.6563   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -1.5239   -0.3315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396    0.0386   -0.9339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.8239   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.0085   -1.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6611    0.1010   -0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.7415    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.0342    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -1.3444   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -0.3374    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7152   -0.3874    0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2476   -0.2335   -0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1711    0.8515    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8289    0.9643    2.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9419    1.7862    1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    2.2874   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    2.2031   -2.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    3.1082   -0.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    3.9299    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    5.3284    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    5.8923   -0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    6.0942    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.6909   -1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6413   -2.3437   -2.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -3.9137   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -4.4184    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -5.1158    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -6.3545    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -6.9405    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -6.8434   -0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    1.2994    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3668   -0.3060    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3677    0.5460    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466    2.1516    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852    0.6980   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866    3.2665   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    2.8400   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067    1.1142   -2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    2.8356   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    1.6525   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    0.6866   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    3.7315   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    3.7321    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.7679    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771    1.8093    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.2595    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -1.6774    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.8218    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.0873    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.2672    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -2.6138   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.7532    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.2307   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.8254   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.4658   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.0037   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.3270    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -1.3155   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248   -0.3741    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101    0.7239    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684   -1.3165    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5233    0.3835   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1676    0.2673   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178    2.2702    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    3.9609   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    3.4364    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    3.8380    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836    5.6682    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -2.7812   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -2.9222   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -4.7442   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.9087   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -5.1566    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -3.6386    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -5.3634    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -4.4236    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -7.4572   -0.3648 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  1
 17 66  1  0
 17 67  1  0
 18 68  1  1
 19 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 25 76  1  0
 28 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 43 90  1  0
M  END
Download

PDB for HMDB0001198 (Leukotriene C4)

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
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3D PDB for HMDB0001198 (Leukotriene C4)

COMPND    HMDB0001198
HETATM    1  C1  UNL     1       9.671   0.746   1.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.427   1.435   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.847   2.329  -0.797  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.891   1.935  -1.799  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.450   1.588  -1.343  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.932   2.733  -0.560  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.327   2.679   0.581  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.953   1.599   1.454  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.172   0.188   1.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.151  -0.616   0.799  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.756  -0.217   0.734  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.846  -1.097   0.346  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.438  -0.701   0.243  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.660  -1.656  -0.148  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.833  -1.524  -0.332  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.140   0.039  -0.934  1.00  0.00           S  
HETATM   17  C16 UNL     1      -2.407   0.824  -1.757  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.700   1.008  -1.153  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.661   0.101  -0.904  1.00  0.00           N  
HETATM   20  C18 UNL     1      -5.042  -0.742   0.098  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.421  -1.034   1.171  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.461  -1.344  -0.080  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.245  -0.337   0.769  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.715  -0.387   0.809  1.00  0.00           C  
HETATM   25  N2  UNL     1      -9.248  -0.233  -0.561  1.00  0.00           N  
HETATM   26  C22 UNL     1      -9.171   0.851   1.584  1.00  0.00           C  
HETATM   27  O2  UNL     1      -8.829   0.964   2.771  1.00  0.00           O  
HETATM   28  O3  UNL     1      -9.942   1.786   1.006  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.466   2.287  -1.745  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.585   2.203  -2.890  1.00  0.00           O  
HETATM   31  N3  UNL     1      -4.786   3.108  -0.680  1.00  0.00           N  
HETATM   32  C24 UNL     1      -5.111   3.930   0.358  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.752   5.328   0.458  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.027   5.892  -0.432  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.171   6.094   1.520  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.272  -2.691  -1.215  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.641  -2.344  -2.464  1.00  0.00           O  
HETATM   38  C27 UNL     1      -0.453  -3.914  -0.822  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.430  -4.418   0.530  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.628  -5.116   1.130  1.00  0.00           C  
HETATM   41  C30 UNL     1      -1.975  -6.354   0.437  1.00  0.00           C  
HETATM   42  O8  UNL     1      -3.025  -6.940   0.816  1.00  0.00           O  
HETATM   43  O9  UNL     1      -1.174  -6.843  -0.595  1.00  0.00           O  
HETATM   44  H1  UNL     1       8.806   1.299   1.727  1.00  0.00           H  
HETATM   45  H2  UNL     1       9.367  -0.306   0.924  1.00  0.00           H  
HETATM   46  H3  UNL     1      10.368   0.546   2.088  1.00  0.00           H  
HETATM   47  H4  UNL     1      11.147   2.152   0.810  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.185   0.698  -0.237  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.387   3.267  -0.269  1.00  0.00           H  
HETATM   50  H7  UNL     1      10.723   2.840  -1.365  1.00  0.00           H  
HETATM   51  H8  UNL     1       9.207   1.114  -2.497  1.00  0.00           H  
HETATM   52  H9  UNL     1       8.724   2.836  -2.485  1.00  0.00           H  
HETATM   53  H10 UNL     1       6.890   1.653  -2.314  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.425   0.687  -0.870  1.00  0.00           H  
HETATM   55  H12 UNL     1       7.133   3.732  -1.057  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.057   3.732   0.957  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.862   1.768   1.819  1.00  0.00           H  
HETATM   58  H15 UNL     1       6.477   1.809   2.445  1.00  0.00           H  
HETATM   59  H16 UNL     1       7.171  -0.259   1.159  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.404  -1.677   0.549  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.485   0.822   0.996  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.182  -2.087   0.094  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.069   0.267   0.515  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.068  -2.614  -0.357  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.237  -1.753   0.715  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.668   0.231  -2.791  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.054   1.825  -2.193  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.436   1.466  -0.081  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.415  -0.004  -1.817  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.490  -2.327   0.339  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.764  -1.316  -1.118  1.00  0.00           H  
HETATM   72  H29 UNL     1      -6.825  -0.374   1.793  1.00  0.00           H  
HETATM   73  H30 UNL     1      -6.910   0.724   0.405  1.00  0.00           H  
HETATM   74  H31 UNL     1      -9.168  -1.317   1.190  1.00  0.00           H  
HETATM   75  H32 UNL     1      -8.523   0.384  -1.061  1.00  0.00           H  
HETATM   76  H33 UNL     1     -10.168   0.267  -0.526  1.00  0.00           H  
HETATM   77  H34 UNL     1      -9.718   2.270   0.166  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.437   3.961  -1.530  1.00  0.00           H  
HETATM   79  H36 UNL     1      -4.739   3.436   1.331  1.00  0.00           H  
HETATM   80  H37 UNL     1      -6.277   3.838   0.560  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.784   5.668   2.244  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.292  -2.781  -1.352  1.00  0.00           H  
HETATM   83  H40 UNL     1      -1.088  -2.922  -3.134  1.00  0.00           H  
HETATM   84  H41 UNL     1      -1.017  -4.744  -1.462  1.00  0.00           H  
HETATM   85  H42 UNL     1       0.521  -3.909  -1.398  1.00  0.00           H  
HETATM   86  H43 UNL     1       0.446  -5.157   0.571  1.00  0.00           H  
HETATM   87  H44 UNL     1      -0.122  -3.639   1.298  1.00  0.00           H  
HETATM   88  H45 UNL     1      -1.331  -5.363   2.199  1.00  0.00           H  
HETATM   89  H46 UNL     1      -2.501  -4.424   1.260  1.00  0.00           H  
HETATM   90  H47 UNL     1      -0.347  -7.457  -0.365  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9   57   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   12   61
CONECT   12   13   62
CONECT   13   14   14   63
CONECT   14   15   64
CONECT   15   16   36   65
CONECT   16   17
CONECT   17   18   66   67
CONECT   18   19   29   68
CONECT   19   20   69
CONECT   20   21   21   22
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   26   74
CONECT   25   75   76
CONECT   26   27   27   28
CONECT   28   77
CONECT   29   30   30   31
CONECT   31   32   78
CONECT   32   33   79   80
CONECT   33   34   34   35
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   84   85
CONECT   39   40   86   87
CONECT   40   41   88   89
CONECT   41   42   42   43
CONECT   43   90
END
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SMILES for HMDB0001198 (Leukotriene C4)

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
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INCHI for HMDB0001198 (Leukotriene C4)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(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)glycineChEBI
5S,6R-LTC(Sub 4)ChEBI
5S-Hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acidChEBI
LTC (Sub 4)ChEBI
LTC4ChEBI
(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)glycineGenerator
(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)glycineGenerator
5S-Hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoateGenerator
Leukotriene C-1HMDB
Leukotriene C-4HMDB
Leukotrienes CHMDB
Leukotriene CHMDB
Leukotriene C 1HMDB
Leukotriene C 4HMDB
Leukotriene C1HMDB
(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)-glycineHMDB
5S,6R-LTCHMDB
L-gamma-Glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraenyl]-L-cysteinyl-glycineHMDB
Leucotriene C4HMDB
LTCHMDB
[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-LTC4HMDB
5S,6R-LTC4HMDB
Leukotriene C4HMDB
Chemical FormulaC30H47N3O9S
Average Molecular Weight625.774
Monoisotopic Molecular Weight625.303300807
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 Nameleukotriene C4
CAS Registry Number72025-60-6
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 KeyGWNVDXQDILPJIG-NXOLIXFESA-N
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP0.04ALOGPS
logP-0.015ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area216.35 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity168.51 m³·mol⁻¹ChemAxon
Polarizability68.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+256.09231661259
DarkChem[M-H]-245.09631661259
AllCCS[M+H]+255.10232859911
AllCCS[M-H]-244.13332859911
DeepCCS[M+H]+244.730932474
DeepCCS[M-H]-242.87530932474
DeepCCS[M-2H]-276.11730932474
DeepCCS[M+Na]+250.30630932474
AllCCS[M+H]+255.132859911
AllCCS[M+H-H2O]+254.132859911
AllCCS[M+NH4]+256.032859911
AllCCS[M+Na]+256.232859911
AllCCS[M-H]-244.132859911
AllCCS[M+Na-2H]-248.732859911
AllCCS[M+HCOO]-253.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Leukotriene C4CCCCC\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)=O7397.4Standard polar33892256
Leukotriene C4CCCCC\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)=O3455.5Standard non polar33892256
Leukotriene C4CCCCC\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)=O5268.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leukotriene C4,1TMS,isomer #1CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5267.6Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #2CCCCC/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[Si](C)(C)C)[C@@H](O)CCCC(=O)O5306.8Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #3CCCCC/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](CCCC(=O)O)O[Si](C)(C)C5346.5Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #4CCCCC/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[Si](C)(C)C5320.2Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #5CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5422.8Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #6CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5275.6Semi standard non polar33892256
Leukotriene C4,1TMS,isomer #7CCCCC/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)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5313.2Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #1CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O5183.1Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #10CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5187.9Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #11CCCCC/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)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5219.9Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #12CCCCC/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](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5279.5Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #13CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C5387.6Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #14CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5244.8Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #15CCCCC/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)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5273.1Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #16CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C5360.8Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #17CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5206.1Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #18CCCCC/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)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5234.4Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #19CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5316.9Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #2CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C5232.6Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #20CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5459.8Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #21CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5341.1Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #22CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5184.8Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #3CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C5199.4Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #4CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5319.4Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #5CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5159.9Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #6CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5182.5Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #7CCCCC/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[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5265.3Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #8CCCCC/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[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5233.4Semi standard non polar33892256
Leukotriene C4,2TMS,isomer #9CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O5351.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #1CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5152.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #10CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C5243.3Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #11CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5103.2Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #12CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5115.3Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #13CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5209.9Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #14CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5365.6Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #15CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5219.6Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #16CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5062.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #17CCCCC/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[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5206.7Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #18CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5315.9Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #19CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5175.3Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #2CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5120.5Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #20CCCCC/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)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5196.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #21CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5284.5Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #22CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5134.3Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #23CCCCC/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)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5153.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #24CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5241.4Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #25CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O5366.0Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #26CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5255.3Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #27CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5107.4Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #28CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5328.4Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #29CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5193.5Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #3CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O5229.9Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #30CCCCC/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)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5205.2Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #31CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5297.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #32CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C5411.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #33CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5300.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #34CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5176.4Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #35CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5260.7Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #36CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C5368.4Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #37CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5263.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #38CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C5111.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #39CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5199.6Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #4CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5081.2Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #40CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5345.7Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #41CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5368.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #5CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O5101.8Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #6CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C5171.2Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #7CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C5287.2Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #8CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5144.1Semi standard non polar33892256
Leukotriene C4,3TMS,isomer #9CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C5154.5Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #1CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5520.4Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #2CCCCC/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[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5571.3Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #3CCCCC/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](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5585.2Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #4CCCCC/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[Si](C)(C)C(C)(C)C5582.2Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #5CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5624.8Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #6CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5542.4Semi standard non polar33892256
Leukotriene C4,1TBDMS,isomer #7CCCCC/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)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5541.7Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #1CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5661.6Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #10CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5676.5Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #11CCCCC/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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5682.4Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #12CCCCC/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](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5767.2Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #13CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5825.1Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #14CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5720.0Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #15CCCCC/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)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5720.0Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #16CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C5809.3Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #17CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C5698.2Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #18CCCCC/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)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C5693.6Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #19CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5754.1Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #2CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5705.3Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #20CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5904.8Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #21CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5753.6Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #22CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5616.0Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #3CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C5682.3Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #4CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O5761.0Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #5CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5643.3Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #6CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5635.9Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #7CCCCC/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[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C5751.3Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #8CCCCC/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[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C5726.9Semi standard non polar33892256
Leukotriene C4,2TBDMS,isomer #9CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O5804.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (Non-derivatized) - 70eV, Positivesplash10-05o0-3202091000-c6dee8507ab8b61b0c022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (1 TMS) - 70eV, Positivesplash10-0g5c-6203049000-51753829f5101ccfd6842017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0000009000-9ba4d29fb234bf629c192017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0000009000-c2e3b5fb18c749bec6832017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0000009000-764950659a3ede43e5fa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0000009000-84d0f40152dc355939912017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0000009000-2b9de1e9017bddef56ff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-00di-0020019000-c37ade6bbbbb0db630822017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-0c00-0290044000-556a3c7aef20c3fd1ba22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-0un9-0492001000-2801dff9e15f1a96421c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Leukotriene C4 LC-ESI-QIT , negative-QTOFsplash10-01t9-0970000000-e6b8d4063abe84fe54f62017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 10V, Positive-QTOFsplash10-0c34-2010394000-b2537b2e21446a86fab12017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 20V, Positive-QTOFsplash10-00di-9303360000-546ae5580086593ee4352017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 40V, Positive-QTOFsplash10-00di-9013010000-43aff9255ff94b18ed352017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 10V, Negative-QTOFsplash10-0kn9-0127079000-3855e84af2520307dddf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 20V, Negative-QTOFsplash10-0zgr-0139010000-fdb78d5f775d532f53ec2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 40V, Negative-QTOFsplash10-0f6y-2912000000-a86e557888d76eea9df82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 10V, Negative-QTOFsplash10-00di-0010009000-78d18a02a7849f6bf4ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 20V, Negative-QTOFsplash10-00di-1951014000-2f6a645de70656f26d292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 40V, Negative-QTOFsplash10-0007-6900010000-a4f76d24eb6f5ec03a332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 10V, Positive-QTOFsplash10-0570-1405119000-3fe7d1ddf1fa60edcdb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 20V, Positive-QTOFsplash10-00kr-1902000000-cf43af95f58742e020192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leukotriene C4 40V, Positive-QTOFsplash10-05o0-2900000000-92e9d6fced329468ccfd2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Endoplasmic reticulum
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
Tissue Locations
  • Epidermis
  • Eye Lens
  • Intestine
  • Leukocyte
  • Platelet
  • Smooth Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000047 +/- 0.000023 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.0153 +/- 0.000639 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified0.001359 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.00006 +/- 0.00003 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00006989 +/- 0.00002767 uMNot SpecifiedNot SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000133 +/- 0.00003454 uMChildren (1-13 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000101 uMNot SpecifiedNot SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00007996 uMNot SpecifiedNot SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00006983 +/- 0.00002765 uMInfant (0-1 year old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001791 +/- 0.000004798 uMNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified<0.00000799 uMInfant (0-1 year old)FemaleLeukotriene C4-Synthesis Deficiency details
BloodDetected and Quantified0.00024 +/- 0.000065 uMAdult (>18 years old)BothEczema details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000153 +/- 0.00001711 uMAdult (>18 years old)Not SpecifiedSpinal cord injuries (acute stage) details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000557 uMNot SpecifiedNot SpecifiedAIDS details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000185 +/- 0.00007628 uMChildren (1-13 years old)Not SpecifiedAseptic meningitis details
Cerebrospinal Fluid (CSF)Detected and Quantified<0.00007996 uMNot SpecifiedNot Specifiedclosed head injury details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001343 uMAdult (>18 years old)Maleglutathione synthetase deficiency, acute metabolic crisis details
Cerebrospinal Fluid (CSF)Detected and Quantified<7.996e-05 uMNot SpecifiedNot Specifiedgunshot wound details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000422 uMNot SpecifiedNot SpecifiedHIV-Seropositive details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00002399 uMNot SpecifiedNot SpecifiedHIV-Seropositive, Dementia details
Cerebrospinal Fluid (CSF)Detected and Quantified<0.000160 uMNot SpecifiedNot Specifiedhydrocephalus details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00413 +/- 0.000611 uMNot SpecifiedNot Specifiedsubarachnoid hemorrhage with cerebral vasospasm details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000280 uMNot SpecifiedNot SpecifiedHIV-Seropositive (Neurologically normal) details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00130 +/- 0.000227 uMNot SpecifiedNot Specifiedsubarachnoid hemorrhage without cerebral vasospasm details
Cerebrospinal Fluid (CSF)Detected and Quantified<0.00000799 uMInfant (0-1 year old)FemaleLeukotriene C4-Synthesis Deficiency details
Associated Disorders and Diseases
Disease References
Eczema
  1. Hua Z, Fei H, Mingming X: Evaluation and interference of serum and skin lesion levels of leukotrienes in patients with eczema. Prostaglandins Leukot Essent Fatty Acids. 2006 Jul;75(1):51-5. Epub 2006 Jun 6. [PubMed:16757158 ]
Leukotriene C4-Synthesis Deficiency
  1. Mayatepek E, Flock B: Leukotriene C4-synthesis deficiency: a new inborn error of metabolism linked to a fatal developmental syndrome. Lancet. 1998 Nov 7;352(9139):1514-7. [PubMed:9820300 ]
AIDS
  1. Froldi M, Castagna A, Parma M, Piona A, Tedeschi A, Miadonna A, Lorini M, Orazio EN, Lazzarin A: Mediator release in cerebrospinal fluid of human immunodeficiency virus-positive patients with central nervous system involvement. J Neuroimmunol. 1992 May;38(1-2):155-61. [PubMed:1315794 ]
Aseptic meningitis
  1. Matsuo M, Hamasaki Y, Masuyama T, Ohta M, Miyazaki S: Leukotriene B4 and C4 in cerebrospinal fluid from children with meningitis and febrile seizures. Pediatr Neurol. 1996 Feb;14(2):121-4. [PubMed:8703223 ]
Glutathione synthetase deficiency
  1. Mayatepek E, Meissner T, Grobe H: Acute metabolic crisis with extreme deficiency of glutathione in combination with decreased levels of leukotriene C4 in a patient with glutathione synthetase deficiency. J Inherit Metab Dis. 2004;27(2):297-9. [PubMed:15243994 ]
Hydrocephalus
  1. Westcott JY, Murphy RC, Stenmark K: Eicosanoids in human ventricular cerebrospinal fluid following severe brain injury. Prostaglandins. 1987 Dec;34(6):877-87. [PubMed:2835791 ]
Associated OMIM IDs
DrugBank IDDB08855
Phenol Explorer Compound IDNot Available
FooDB IDFDB030979
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02166
BioCyc IDLEUKOTRIENE-C4
BiGG IDNot Available
Wikipedia LinkLeukotriene_C4
METLIN IDNot Available
PubChem Compound5280493
PDB IDNot Available
ChEBI ID16978
Food Biomarker OntologyNot Available
VMH IDLEUKTRC4
MarkerDB IDMDB00000307
Good Scents IDNot Available
References
Synthesis ReferenceRokach, Joshua; Young, Robert N.; Kakushima, Masatoshi; Lau, Cheuk-Kun; Seguin, Rick; Frenette, Richard; Guindon, Yvan. Synthesis of leukotrienes. New synthesis of natural leukotriene A4. Tetrahedron Letters (1981), 22(11), 979-82.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sjolinder M, Tornhamre S, Claesson HE, Hydman J, Lindgren J: Characterization of a leukotriene C4 export mechanism in human platelets: possible involvement of multidrug resistance-associated protein 1. J Lipid Res. 1999 Mar;40(3):439-46. [PubMed:10064732 ]
  2. Chen ZS, Guo Y, Belinsky MG, Kotova E, Kruh GD: Transport of bile acids, sulfated steroids, estradiol 17-beta-D-glucuronide, and leukotriene C4 by human multidrug resistance protein 8 (ABCC11). Mol Pharmacol. 2005 Feb;67(2):545-57. Epub 2004 Nov 10. [PubMed:15537867 ]
  3. Lane SJ, Lee TH: Mast cell effector mechanisms. J Allergy Clin Immunol. 1996 Nov;98(5 Pt 2):S67-71; discussion S71-2. [PubMed:8939179 ]
  4. 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. [PubMed:2558123 ]
  5. 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. [PubMed:8608646 ]
  6. 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. [PubMed:3421265 ]
  7. 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. [PubMed:3418380 ]
  8. 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. [PubMed:2007712 ]
  9. 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. [PubMed:9642160 ]
  10. 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. [PubMed:8938552 ]
  11. 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. [PubMed:2633615 ]
  12. 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 ]
  13. Angi MR, Bettero A, Filippi F, Salvalaio L, Benassi CA: [Quantitative evaluation of conjunctival irritation by simultaneous determination of histamine, serotonin and leukotriene C4 in tears]. Ophtalmologie. 1987 Oct-Dec;1(4):509-11. [PubMed:3153930 ]
  14. Cruz JR, Cano F, Razin E, Acheson DW, Keusch GT: Fecal excretion of leukotriene C4 during human disease due to Shigella dysenteriae. J Pediatr Gastroenterol Nutr. 1995 Feb;20(2):179-83. [PubMed:7714683 ]
  15. Zijlstra FJ, Wilson JH: 15-HETE is the main eicosanoid present in mucus of ulcerative proctocolitis. Prostaglandins Leukot Essent Fatty Acids. 1991 May;43(1):55-9. [PubMed:1652771 ]
  16. Matsumoto S, Hayashi Y, Kinoshita I, Ikata T, Yamamoto S: Immunoaffinity purification of prostaglandin E2 and leukotriene C4 prior to radioimmunoassay: application to human synovial fluid. Ann Clin Biochem. 1993 Jan;30 ( Pt 1):60-8. [PubMed:8434868 ]
  17. Talbot SF, Atkins PC, Goetzl EJ, Zweiman B: Accumulation of leukotriene C4 and histamine in human allergic skin reactions. J Clin Invest. 1985 Aug;76(2):650-6. [PubMed:2411760 ]
  18. Kloprogge E, de Leeuw AJ, de Monchy JG, Kauffman HF: Cellular communication in leukotriene C4 production between eosinophils and neutrophils. Int Arch Allergy Appl Immunol. 1989;90(1):20-3. [PubMed:2509375 ]
  19. Damtew B, Spagnuolo PJ: Leukotriene C4 from vascular endothelium enhances neutrophil adhesiveness. Prostaglandins Leukot Essent Fatty Acids. 1997 Feb;56(2):111-6. [PubMed:9051719 ]
  20. Schauer U, Eckhart A, Muller R, Gemsa D, Rieger CH: Enhanced leukotriene C4 production by peripheral eosinophilic granulocytes from children with asthma. Int Arch Allergy Appl Immunol. 1989;90(3):201-6. [PubMed:2512259 ]
  21. Bandeira-Melo C, Weller PF: Eosinophils and cysteinyl leukotrienes. Prostaglandins Leukot Essent Fatty Acids. 2003 Aug-Sep;69(2-3):135-43. [PubMed:12895596 ]

Enzymes

Enzyme Details
1. Gamma-glutamyltranspeptidase 1
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Initiates extracellular glutathione (GSH) breakdown, provides cells with a local cysteine supply and contributes to maintain intracellular GSH level. It is part of the cell antioxidant defense mechanism. Catalyzes the transfer of the glutamyl moiety of glutathione to amino acids and dipeptide acceptors. Alternatively, glutathione can be hydrolyzed to give Cys-Gly and gamma glutamate. Isoform 3 seems to be inactive.
Gene Name:
GGT1
Uniprot ID:
P19440
Molecular weight:
61409.67
Reactions
Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino aciddetails
Enzyme Details
2. Gamma-glutamyltransferase 7
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT7
Uniprot ID:
Q9UJ14
Molecular weight:
70466.015
Reactions
Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino aciddetails
Enzyme Details
3. Leukotriene C4 synthase
General function:
Involved in enzyme activator activity
Specific function:
Catalyzes the conjugation of leukotriene A4 with reduced glutathione to form leukotriene C4.
Gene Name:
LTC4S
Uniprot ID:
Q16873
Molecular weight:
16566.465
Reactions
Leukotriene A4 + Glutathione → Leukotriene C4details
Enzyme Details
4. Gamma-glutamyltransferase 6
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT6
Uniprot ID:
Q6P531
Molecular weight:
50508.83
Reactions
Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino aciddetails
Enzyme Details
5. GGT7 protein
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Not Available
Gene Name:
GGT7
Uniprot ID:
A0PJJ9
Molecular weight:
62565.3
Enzyme Details
6. Gamma-glutamyltransferase 5
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves the gamma-glutamyl peptide bond of glutathione conjugates, but maybe not glutathione itself. Converts leukotriene C4 (LTC4) to leukotriene D4 (LTD4).
Gene Name:
GGT5
Uniprot ID:
P36269
Molecular weight:
62331.75
Reactions
Leukotriene C4 + Amino acid → Leukotriene D4 + 5-L-Glutamyl amino aciddetails

Transporters

Enzyme Details
1. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5