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Showing metabocard for 11-trans-Leukotriene C4 (HMDB0005095)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-10-25 14:18:43 UTC
Update Date2021-09-14 14:59:13 UTC
HMDB IDHMDB0005095
Secondary Accession Numbers
  • HMDB05095
Metabolite Identification
Common Name11-trans-Leukotriene C4
Description11-trans-Leukotriene C4 (11-trans-LTC4) is a leukotriene derivative formed by the metabolism of LTA4 and is found in human endothelial cells. Leukotrienes (LT) are a family of naturally occurring lipids that are oxygenated metabolites of arachidonic acid. Biosynthesis of the leukotrienes involves the action of a lipoxygenase on arachidonate to yield a hydroperoxy intermediate which is then dehydrated to the allylic epoxide, LTA4. LTA4 can be hydrolyzed to the dihydroxy acid, LTB4 or it can be conjugated with glutathione (GSH) to produce the parent slow reacting substance, LTC4. The leukotrienes are mediators of inflammation, hypersensitivity reactions, and respiratory disorders. On a cellular level, LTC4 and its metabolites, LTD4 and LTE4, are potent constrictors of vascular bronchial smooth muscle. LTC4 and LTD4 also induce plasma leakage from the microvasculature. LTB4 is a potent polymorphonuclear leukocyte (PMNL) chemotaxin and induces neutrophils to degranulate, generate superoxide, and adhere to vascular endothelium. Several investigations of leukotriene synthesis by blood vessels and cultured vascular cells have been undertaken. Vascular preparations have been shown to produce LTB4 and LTC4 and to metabolize LTC4 to LTD4 and LTE4. In addition, mast cells, macrophages, and PMNL, all of which may contaminate whole vessel preparations, are known to synthesize both peptide-containing and dihydroxy acid leukotrienes. Consequently, it is unclear what cells are contributing to vascular leukotriene synthesis. No evidence of isolated vascular cell leukotriene synthesis is currently available. Indeed, this report and others have been unable to detect endothelial cell conversion of arachidonic acid to the leukotrienes. The fact that vascular endothelium lacks the full complement of leukotriene biosynthetic enzymes does not preclude an active role for this tissue in leukotriene metabolism. In some cases, tissues which are not known to synthesize leukotrienes from arachidonate are able to catalyze one or more of the intermediate steps of the pathway. In the present investigation, the leukotriene metabolism of porcine aortic endothelium has been studied. Evidence is presented which indicates that endothelial cells are unable to convert arachidonic acid to LTC4 but, nevertheless, contain LTC4 synthetase. Additional experiments suggest that a neutrophil-endothelial cell interaction augments vascular LTC4 synthesis by the intercellular transfer of LTA4 from PMNL to endothelial cells (PMID: 3023351 ). 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?1582752345
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005095 (11-trans-Leukotriene C4)


  Mrv1652306181918102D          

 43 42  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0005095 (11-trans-Leukotriene C4)

HMDB0005095
     RDKit          3D
11-trans-Leukotriene C4
 90 89  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0005095 (11-trans-Leukotriene C4)


  Mrv1652306181918102D          

 43 42  0  0  0  0            999 V2000
 9997.0619 9998.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.0619 9999.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.770310000.2395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.770310001.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.055910001.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.341410001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.626810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.912310001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.196010001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.481610001.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.196010002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.055910002.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.484810001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.199210001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.913710001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.628810001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.342410001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.056010001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.771710001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.485310001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.310310001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.026010001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.739610001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.453310001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.171010001.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.884610001.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3495 9998.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6350 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9288 9998.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2144 9998.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5082 9998.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.7937 9998.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0853 9998.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7937 9999.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5082 9997.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6350 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7784 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4928 9998.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2073 9998.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9217 9998.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6370 9998.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9217 9999.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7784 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>
HMDB0005095

> <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-CCHJCNDSSA-N

> <FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.774

> <EXACT_MASS>
625.303300807

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07572938858323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11E,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>
216.35

> <JCHEM_REFRACTIVITY>
168.51100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-trans-LTC4

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0005095 (11-trans-Leukotriene C4)

HMDB0005095
     RDKit          3D
11-trans-Leukotriene C4
 90 89  0  0  0  0  0  0  0  0999 V2000
   12.3040   -0.6839    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511   -1.8151    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247   -1.7919    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871   -1.9624    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523   -1.9486    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557   -0.6598    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    0.1755    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731   -0.0632    2.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -0.0502    2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    0.1634    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.1949    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    0.4152    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.4340    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.6584   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.6895   -0.9186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8423    1.7982    0.3555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.0409    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    0.8660    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8063    1.2055    1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.2815    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -0.8442    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2089    0.6053    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0552   -0.3724   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9936   -0.5078   -1.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9271   -1.5978   -1.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7387   -0.6069   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.4243   -2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.8089   -2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.4082    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    0.5140    3.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -0.1180    2.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.5426    3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.5932    4.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.7126    4.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.4578    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    1.1692   -2.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1013    2.4322   -2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    0.2311   -3.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.4855   -4.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.5400   -5.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.5867   -4.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    2.6649   -4.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    1.3911   -5.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1714   -0.1947    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255   -1.0177    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968    0.0938    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -2.7826    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112   -1.7494   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -2.6046   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -0.8338   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0547   -1.1020    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744   -2.8805    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -2.7604    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -2.2161    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.4243   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.1382    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    0.8518    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470   -0.9024    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.2187    3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    0.3171    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0350    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.5833   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.2755    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.8283   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.3179   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    2.8360    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    2.4963   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.0012    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    2.1092    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    0.6329    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475    1.6565    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1272   -0.1861    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8477   -1.3808    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5311    0.4052   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9087   -1.2969   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8354   -2.3085   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434   -2.6951   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.2106    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.2564    4.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.1107    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.3023    6.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    1.2892   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    2.9037   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.0727   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.8322   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.4139   -5.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.3480   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.5654   -6.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.4796   -5.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    1.8284   -4.5101 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
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 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
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 41 43  1  0
  1 44  1  0
  1 45  1  0
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  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  6
 19 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
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 24 74  1  6
 25 75  1  0
 25 76  1  0
 28 77  1  0
 31 78  1  0
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 32 80  1  0
 35 81  1  0
 36 82  1  1
 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 HMDB0005095 (11-trans-Leukotriene C4)

HEADER    PROTEIN                                 18-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-19         0                                  
HETATM    1  C   UNK     0    8661.1828664.783   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.1828666.323   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0    8662.5058667.114   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0    8662.5058668.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.1718669.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8659.8378668.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8658.5038669.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8657.1708668.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8655.8338669.424   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8654.4998668.654   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8655.8338670.964   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8661.1718670.964   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8663.8388669.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.1728668.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.5068669.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.8408668.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.1728669.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.5058668.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.8418669.424   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8673.1738668.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.7138668.654   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.0498669.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8677.3818668.654   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8678.7138669.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8680.0538668.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8681.3858669.424   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8659.8528664.011   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8658.5198664.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8657.2008663.989   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8655.8678664.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8654.5498663.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8653.2158664.737   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8651.8938663.943   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8653.2158666.277   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0    8654.5498662.425   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0    8658.5198666.323   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8662.5208664.011   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8663.8538664.783   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0    8665.1878664.011   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8666.5218664.783   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8667.8568664.011   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8666.5218666.323   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8662.5208662.471   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
Download

3D PDB for HMDB0005095 (11-trans-Leukotriene C4)

COMPND    HMDB0005095
HETATM    1  C1  UNL     1      12.304  -0.684   1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.851  -1.815   0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.325  -1.792   0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.687  -1.962   1.379  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.152  -1.949   1.294  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.756  -0.660   0.735  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.998   0.175   1.394  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.473  -0.063   2.721  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.973  -0.050   2.716  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.358   0.163   1.577  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.912   0.195   1.480  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.291   0.415   0.332  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.840   0.434   0.308  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.215   0.658  -0.838  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.272   0.690  -0.919  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.842   1.798   0.355  1.00  0.00           S  
HETATM   17  C16 UNL     1      -3.584   2.041   0.494  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.404   0.866   0.944  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.806   1.205   1.012  1.00  0.00           N  
HETATM   20  C18 UNL     1      -6.783   0.282   0.546  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.393  -0.844   0.081  1.00  0.00           O  
HETATM   22  C19 UNL     1      -8.209   0.605   0.596  1.00  0.00           C  
HETATM   23  C20 UNL     1      -9.055  -0.372  -0.103  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.994  -0.508  -1.573  1.00  0.00           C  
HETATM   25  N2  UNL     1      -9.927  -1.598  -1.928  1.00  0.00           N  
HETATM   26  C22 UNL     1      -7.739  -0.607  -2.255  1.00  0.00           C  
HETATM   27  O2  UNL     1      -7.002   0.424  -2.466  1.00  0.00           O  
HETATM   28  O3  UNL     1      -7.244  -1.809  -2.726  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.980   0.408   2.317  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.833   0.514   3.236  1.00  0.00           O  
HETATM   31  N3  UNL     1      -2.708  -0.118   2.598  1.00  0.00           N  
HETATM   32  C24 UNL     1      -2.332  -0.543   3.930  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.378   0.593   4.897  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.714   1.713   4.448  1.00  0.00           O  
HETATM   35  O6  UNL     1      -2.073   0.458   6.225  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.648   1.169  -2.320  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.101   2.432  -2.542  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.163   0.231  -3.355  1.00  0.00           C  
HETATM   39  C28 UNL     1      -1.419   0.486  -4.782  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.786   0.540  -5.298  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.707   1.587  -4.921  1.00  0.00           C  
HETATM   42  O8  UNL     1      -3.365   2.665  -4.403  1.00  0.00           O  
HETATM   43  O9  UNL     1      -5.102   1.391  -5.149  1.00  0.00           O  
HETATM   44  H1  UNL     1      13.171  -0.195   0.573  1.00  0.00           H  
HETATM   45  H2  UNL     1      12.526  -1.018   2.097  1.00  0.00           H  
HETATM   46  H3  UNL     1      11.497   0.094   1.066  1.00  0.00           H  
HETATM   47  H4  UNL     1      12.170  -2.783   0.632  1.00  0.00           H  
HETATM   48  H5  UNL     1      12.311  -1.749  -0.835  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.018  -2.605  -0.650  1.00  0.00           H  
HETATM   50  H7  UNL     1      10.098  -0.834  -0.460  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.055  -1.102   2.000  1.00  0.00           H  
HETATM   52  H9  UNL     1      10.074  -2.881   1.838  1.00  0.00           H  
HETATM   53  H10 UNL     1       7.936  -2.760   0.532  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.809  -2.216   2.280  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.130  -0.424  -0.283  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.746   1.138   0.912  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.782   0.852   3.355  1.00  0.00           H  
HETATM   58  H15 UNL     1       6.847  -0.902   3.298  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.433  -0.219   3.651  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.935   0.317   0.685  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.329   0.035   2.368  1.00  0.00           H  
HETATM   62  H19 UNL     1       2.821   0.583  -0.593  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.223   0.275   1.177  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.810   0.828  -1.704  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.722  -0.318  -0.759  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.756   2.836   1.285  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.070   2.496  -0.413  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.184   0.001   0.293  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.102   2.109   1.395  1.00  0.00           H  
HETATM   70  H27 UNL     1      -8.519   0.633   1.670  1.00  0.00           H  
HETATM   71  H28 UNL     1      -8.347   1.657   0.232  1.00  0.00           H  
HETATM   72  H29 UNL     1     -10.127  -0.186   0.224  1.00  0.00           H  
HETATM   73  H30 UNL     1      -8.848  -1.381   0.383  1.00  0.00           H  
HETATM   74  H31 UNL     1      -9.531   0.405  -2.015  1.00  0.00           H  
HETATM   75  H32 UNL     1     -10.909  -1.297  -1.918  1.00  0.00           H  
HETATM   76  H33 UNL     1      -9.835  -2.309  -1.160  1.00  0.00           H  
HETATM   77  H34 UNL     1      -7.643  -2.695  -2.391  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.015  -0.211   1.829  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.122  -1.256   4.302  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.385  -1.111   3.965  1.00  0.00           H  
HETATM   81  H38 UNL     1      -2.499  -0.302   6.781  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.754   1.289  -2.302  1.00  0.00           H  
HETATM   83  H40 UNL     1      -0.889   2.904  -1.704  1.00  0.00           H  
HETATM   84  H41 UNL     1      -0.031   0.073  -3.280  1.00  0.00           H  
HETATM   85  H42 UNL     1      -1.524  -0.832  -3.148  1.00  0.00           H  
HETATM   86  H43 UNL     1      -0.825   1.414  -5.067  1.00  0.00           H  
HETATM   87  H44 UNL     1      -0.888  -0.348  -5.364  1.00  0.00           H  
HETATM   88  H45 UNL     1      -2.727   0.565  -6.444  1.00  0.00           H  
HETATM   89  H46 UNL     1      -3.277  -0.480  -5.125  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.765   1.828  -4.510  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 HMDB0005095 (11-trans-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 HMDB0005095 (11-trans-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
11-trans-LTC4HMDB
5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoateHMDB
5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoic acidHMDB
Leukotriene C2HMDB
[R-[R*,s*-(e,e,e,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-g-glutamyl-L-cysteinyl]-glycineHMDB
[R-[R*,s*-(e,e,e,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-gamma-glutamyl-L-cysteinyl]-glycineHMDB
5(S)-Hydroxy-6(R)-S-glutathionyl-7,9,11-trans-14-cis-eicosatetraenoic acidHMDB
Leukotriene C-2HMDB
11-trans LeukotrieneHMDB
Leukotriene CHMDB
Leukotriene C 1HMDB
Leukotriene C 4HMDB
Leukotriene C-1HMDB
Leukotrienes CHMDB
LTC4HMDB
Leukotriene C4HMDB
Leukotriene C1HMDB
Leukotriene C-4HMDB
Chemical FormulaC30H47N3O9S
Average Molecular Weight625.774
Monoisotopic Molecular Weight625.303300807
IUPAC Name(5S,6R,7E,9E,11E,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name11-trans-LTC4
CAS Registry Number74841-69-3
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-CCHJCNDSSA-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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.571Not 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
Polarizability69.08 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]+256.03131661259
DarkChem[M-H]-244.42531661259
DeepCCS[M+H]+240.42930932474
DeepCCS[M-H]-238.60430932474
DeepCCS[M-2H]-271.84530932474
DeepCCS[M+Na]+246.03430932474
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.57 minutes32390414
Predicted by Siyang on May 30, 202217.0677 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid129.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2896.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid183.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid209.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid620.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid524.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)629.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1456.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid645.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1578.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate327.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA166.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
11-trans-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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000009 +/- 0.000002 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023628
KNApSAcK IDNot Available
Chemspider ID4446258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLeukotriene C4
METLIN IDNot Available
PubChem Compound5283134
PDB IDNot Available
ChEBI ID607671
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Feinmark SJ, Cannon PJ: Endothelial cell leukotriene C4 synthesis results from intercellular transfer of leukotriene A4 synthesized by polymorphonuclear leukocytes. J Biol Chem. 1986 Dec 15;261(35):16466-72. [PubMed:3023351 ]
  2. Lipid Maps (LMFA03020020) [Link]