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Showing metabocard for PG(LTE4/i-24:0) (HMDB0272226)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 21:09:05 UTC
Update Date2022-11-30 19:58:49 UTC
HMDB IDHMDB0272226
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(LTE4/i-24:0)
DescriptionPG(LTE4/i-24:0) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PG(LTE4/i-24:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 22-methyltricosanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0272226 (PG(LTE4/i-24:0))


  Mrv1652309122123092D          

 69 68  0  0  1  0            999 V2000
   25.1330   21.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0442   20.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7101   19.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4648   20.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6213   19.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2872   18.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1985   17.7273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0187   17.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3782   17.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1097   16.9070    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 HMDB0272226 (PG(LTE4/i-24:0))

HMDB0272226
     RDKit          3D
PG(LTE4/i-24:0)
165164  0  0  0  0  0  0  0  0999 V2000
    7.2382    0.8743   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    1.9020   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    1.6881   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    2.7604    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    2.5967    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    2.7129    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    1.7780   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    0.4864    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0734    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.7842    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0272226 (PG(LTE4/i-24:0))


  Mrv1652309122123092D          

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 36 38  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0272226

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H96NO13PS/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(57)36-34-38-51(58)59)69-44-48(54)53(61)64-42-47(43-66-68(62,63)65-41-46(56)40-55)67-52(60)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-57H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,58,59)(H,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1

> <INCHI_KEY>
SAVDVKURWVUWIR-UDJUOZAJSA-N

> <FORMULA>
C53H96NO13PS

> <MOLECULAR_WEIGHT>
1018.38

> <EXACT_MASS>
1017.634000327

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
121.62875301005315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
11.379653205850865

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.153368987772141

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8883948833216206

> <JCHEM_PKA_STRONGEST_BASIC>
7.029351086509348

> <JCHEM_POLAR_SURFACE_AREA>
232.36999999999998

> <JCHEM_REFRACTIVITY>
282.60060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0272226 (PG(LTE4/i-24:0))

HMDB0272226
     RDKit          3D
PG(LTE4/i-24:0)
165164  0  0  0  0  0  0  0  0999 V2000
    7.2382    0.8743   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    1.9020   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    1.6881   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    2.7604    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    2.5967    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    2.7129    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    1.7780   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    0.4864    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0734    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.7842    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.1426    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    2.6902    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    4.0521    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8045    5.2044    4.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5904    4.0260    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4519    1.7891    2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.1361    2.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2513    0.3142    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0728    0.1002    6.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    0.3069    5.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6885    0.8509    6.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.2072    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.4988    6.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -2.4721    5.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.7855    3.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -3.7298    3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.0121    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -4.8648    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -5.0672   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -5.8500   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -5.9951   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -6.6898   -3.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -5.8422   -4.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -6.5195   -5.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -5.7375   -6.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -4.3749   -6.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -3.6809   -7.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -4.5407   -8.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -2.3187   -7.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    6.5740   -0.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5401    5.7732   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    7.9672   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    8.5508   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    7.8046   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    7.6414   -3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    8.1603   -3.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3870    0.5794   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5804    1.8555    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    2.9168   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    0.6836    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.7478   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    2.6981    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931    3.7489    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    1.7040    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    3.4740    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3412    1.9782   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.2704    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.3472   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -0.9992    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.2286    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    2.8129    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2339   -5.8659   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -4.8650   -4.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -6.5968   -6.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -7.5555   -5.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339   -5.5476   -5.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -6.2541   -7.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -4.5441   -7.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -3.7746   -5.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211   -3.5894   -6.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -5.1686   -8.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -3.8671   -9.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -5.1198   -8.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -2.2645   -8.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -1.5695   -7.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473   -2.0211   -7.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    6.6107    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    5.3141   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    7.9301   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    8.6380    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    8.5855   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    9.6194   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    8.4639   -3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    6.8723   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    7.0320   -5.6613 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
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 14 15  1  0
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 69165  1  0
M  END
Download

PDB for HMDB0272226 (PG(LTE4/i-24:0))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      46.915  39.502   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      46.749  37.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.992  37.062   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      49.401  37.684   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      47.826  35.531   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      49.070  34.622   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      48.904  33.091   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      50.435  32.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      47.373  33.257   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      48.738  31.560   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      47.329  30.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.163  29.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.755  28.785   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      44.512  29.694   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      43.103  29.072   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      42.937  27.541   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      41.860  29.981   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      42.026  31.512   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      40.451  29.359   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      39.208  30.268   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      37.799  29.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.556  30.555   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.147  29.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.904  30.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.495  30.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.252  31.129   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.843  30.507   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.678  28.976   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.269  28.354   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.103  26.823   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.346  25.914   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.181  24.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.772  23.761   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.529  24.670   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.120  24.048   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.633  28.115   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      38.876  27.206   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.225  27.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.059  25.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.650  25.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.484  23.809   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      35.727  22.900   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      33.075  23.187   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      48.407  28.498   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      49.815  29.120   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      49.981  30.651   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      51.058  28.211   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      52.467  28.833   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.710  27.924   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      55.119  28.546   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      56.362  27.636   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.771  28.258   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      59.014  27.349   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.423  27.971   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.666  27.062   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      63.075  27.684   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      64.318  26.775   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      65.727  27.397   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      66.970  26.488   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      68.378  27.110   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      69.621  26.201   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      71.030  26.823   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      72.273  25.914   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      73.682  26.536   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      74.925  25.627   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      76.334  26.249   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      77.577  25.340   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      78.986  25.962   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      77.411  23.809   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   21   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   12   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END
Download

3D PDB for HMDB0272226 (PG(LTE4/i-24:0))

COMPND    HMDB0272226
HETATM    1  C1  UNL     1       7.238   0.874  -1.780  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.856   1.902  -0.731  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.442   1.688  -0.231  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.164   2.760   0.804  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.742   2.597   1.359  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.804   2.713   0.235  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.959   1.778  -0.183  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.851   0.486   0.430  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.625   0.073   1.063  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.444   0.784   1.217  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.678   2.143   0.810  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.887   2.690   1.067  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.185   4.052   0.677  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.377   4.557   0.951  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.782   5.916   0.592  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.474   6.876   1.882  1.00  0.00           S  
HETATM   17  C16 UNL     1      -6.100   6.572   2.454  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.469   5.398   3.243  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.805   5.204   4.506  1.00  0.00           N  
HETATM   20  C18 UNL     1      -6.761   4.131   2.551  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.590   4.026   1.316  1.00  0.00           O  
HETATM   22  O2  UNL     1      -7.240   2.996   3.225  1.00  0.00           O  
HETATM   23  C19 UNL     1      -7.452   1.789   2.461  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.098   1.136   2.175  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.251   0.314   0.929  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.950  -0.857   1.119  1.00  0.00           O  
HETATM   27  P1  UNL     1      -6.988  -1.671  -0.364  1.00  0.00           P  
HETATM   28  O4  UNL     1      -5.736  -1.231  -1.136  1.00  0.00           O  
HETATM   29  O5  UNL     1      -8.317  -1.156  -1.259  1.00  0.00           O  
HETATM   30  O6  UNL     1      -6.950  -3.346  -0.147  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.963  -3.865  -0.969  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.876  -5.357  -0.816  1.00  0.00           C  
HETATM   33  O7  UNL     1      -5.564  -5.637   0.509  1.00  0.00           O  
HETATM   34  C24 UNL     1      -7.158  -6.062  -1.181  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.922  -7.437  -1.003  1.00  0.00           O  
HETATM   36  O9  UNL     1      -5.483   0.595   3.222  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.470   0.765   4.080  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.822   1.836   3.890  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.158  -0.223   5.145  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.073   0.100   6.075  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.701   0.307   5.485  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.694   0.592   6.574  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.688   0.851   6.122  1.00  0.00           C  
HETATM   44  C31 UNL     1       1.407  -0.207   5.378  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.575  -1.499   6.129  1.00  0.00           C  
HETATM   46  C33 UNL     1       2.387  -2.472   5.297  1.00  0.00           C  
HETATM   47  C34 UNL     1       1.760  -2.786   3.988  1.00  0.00           C  
HETATM   48  C35 UNL     1       2.637  -3.730   3.156  1.00  0.00           C  
HETATM   49  C36 UNL     1       1.974  -4.012   1.848  1.00  0.00           C  
HETATM   50  C37 UNL     1       2.755  -4.865   0.888  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.944  -5.067  -0.368  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.669  -5.850  -1.445  1.00  0.00           C  
HETATM   53  C40 UNL     1       1.715  -5.995  -2.615  1.00  0.00           C  
HETATM   54  C41 UNL     1       2.287  -6.690  -3.807  1.00  0.00           C  
HETATM   55  C42 UNL     1       3.446  -5.842  -4.353  1.00  0.00           C  
HETATM   56  C43 UNL     1       4.032  -6.519  -5.577  1.00  0.00           C  
HETATM   57  C44 UNL     1       5.155  -5.737  -6.200  1.00  0.00           C  
HETATM   58  C45 UNL     1       4.696  -4.375  -6.670  1.00  0.00           C  
HETATM   59  C46 UNL     1       5.898  -3.681  -7.291  1.00  0.00           C  
HETATM   60  C47 UNL     1       6.386  -4.541  -8.448  1.00  0.00           C  
HETATM   61  C48 UNL     1       5.566  -2.319  -7.843  1.00  0.00           C  
HETATM   62  C49 UNL     1      -2.680   6.574  -0.220  1.00  0.00           C  
HETATM   63  O11 UNL     1      -2.540   5.773  -1.358  1.00  0.00           O  
HETATM   64  C50 UNL     1      -3.045   7.967  -0.657  1.00  0.00           C  
HETATM   65  C51 UNL     1      -1.921   8.551  -1.462  1.00  0.00           C  
HETATM   66  C52 UNL     1      -1.540   7.805  -2.690  1.00  0.00           C  
HETATM   67  C53 UNL     1      -2.623   7.641  -3.679  1.00  0.00           C  
HETATM   68  O12 UNL     1      -3.739   8.160  -3.476  1.00  0.00           O  
HETATM   69  O13 UNL     1      -2.417   6.914  -4.839  1.00  0.00           O  
HETATM   70  H1  UNL     1       6.387   0.579  -2.424  1.00  0.00           H  
HETATM   71  H2  UNL     1       7.648  -0.012  -1.284  1.00  0.00           H  
HETATM   72  H3  UNL     1       8.046   1.297  -2.407  1.00  0.00           H  
HETATM   73  H4  UNL     1       7.580   1.856   0.088  1.00  0.00           H  
HETATM   74  H5  UNL     1       6.932   2.917  -1.188  1.00  0.00           H  
HETATM   75  H6  UNL     1       5.402   0.684   0.241  1.00  0.00           H  
HETATM   76  H7  UNL     1       4.716   1.748  -1.053  1.00  0.00           H  
HETATM   77  H8  UNL     1       5.900   2.698   1.635  1.00  0.00           H  
HETATM   78  H9  UNL     1       5.293   3.749   0.322  1.00  0.00           H  
HETATM   79  H10 UNL     1       3.681   1.704   1.973  1.00  0.00           H  
HETATM   80  H11 UNL     1       3.587   3.474   2.051  1.00  0.00           H  
HETATM   81  H12 UNL     1       2.773   3.653  -0.333  1.00  0.00           H  
HETATM   82  H13 UNL     1       1.341   1.978  -1.086  1.00  0.00           H  
HETATM   83  H14 UNL     1       2.703   0.270   1.158  1.00  0.00           H  
HETATM   84  H15 UNL     1       2.056  -0.347  -0.366  1.00  0.00           H  
HETATM   85  H16 UNL     1       0.583  -0.999   1.473  1.00  0.00           H  
HETATM   86  H17 UNL     1      -1.279   0.229   1.745  1.00  0.00           H  
HETATM   87  H18 UNL     1      -0.017   2.813   0.334  1.00  0.00           H  
HETATM   88  H19 UNL     1      -2.609   2.092   1.548  1.00  0.00           H  
HETATM   89  H20 UNL     1      -1.441   4.631   0.193  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.071   3.891   1.504  1.00  0.00           H  
HETATM   91  H22 UNL     1      -4.647   5.803  -0.216  1.00  0.00           H  
HETATM   92  H23 UNL     1      -6.421   7.492   3.080  1.00  0.00           H  
HETATM   93  H24 UNL     1      -6.859   6.707   1.576  1.00  0.00           H  
HETATM   94  H25 UNL     1      -7.559   5.717   3.651  1.00  0.00           H  
HETATM   95  H26 UNL     1      -6.232   4.359   4.938  1.00  0.00           H  
HETATM   96  H27 UNL     1      -4.801   5.029   4.338  1.00  0.00           H  
HETATM   97  H28 UNL     1      -7.818   2.121   1.474  1.00  0.00           H  
HETATM   98  H29 UNL     1      -8.196   1.130   2.884  1.00  0.00           H  
HETATM   99  H30 UNL     1      -5.488   2.055   1.858  1.00  0.00           H  
HETATM  100  H31 UNL     1      -5.272   0.054   0.458  1.00  0.00           H  
HETATM  101  H32 UNL     1      -6.801   0.873   0.124  1.00  0.00           H  
HETATM  102  H33 UNL     1      -9.140  -1.273  -0.702  1.00  0.00           H  
HETATM  103  H34 UNL     1      -4.950  -3.453  -0.740  1.00  0.00           H  
HETATM  104  H35 UNL     1      -6.116  -3.655  -2.046  1.00  0.00           H  
HETATM  105  H36 UNL     1      -5.106  -5.730  -1.530  1.00  0.00           H  
HETATM  106  H37 UNL     1      -4.593  -5.825   0.625  1.00  0.00           H  
HETATM  107  H38 UNL     1      -7.423  -5.914  -2.253  1.00  0.00           H  
HETATM  108  H39 UNL     1      -8.008  -5.793  -0.539  1.00  0.00           H  
HETATM  109  H40 UNL     1      -6.599  -7.629  -0.078  1.00  0.00           H  
HETATM  110  H41 UNL     1      -5.107  -0.433   5.719  1.00  0.00           H  
HETATM  111  H42 UNL     1      -3.931  -1.233   4.683  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.329   0.948   6.783  1.00  0.00           H  
HETATM  113  H44 UNL     1      -2.955  -0.777   6.785  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.769   1.245   4.865  1.00  0.00           H  
HETATM  115  H46 UNL     1      -1.386  -0.570   4.924  1.00  0.00           H  
HETATM  116  H47 UNL     1      -1.046   1.525   7.109  1.00  0.00           H  
HETATM  117  H48 UNL     1      -0.714  -0.210   7.352  1.00  0.00           H  
HETATM  118  H49 UNL     1       1.364   1.149   6.991  1.00  0.00           H  
HETATM  119  H50 UNL     1       0.686   1.805   5.505  1.00  0.00           H  
HETATM  120  H51 UNL     1       2.462   0.176   5.213  1.00  0.00           H  
HETATM  121  H52 UNL     1       0.947  -0.335   4.370  1.00  0.00           H  
HETATM  122  H53 UNL     1       0.599  -1.940   6.426  1.00  0.00           H  
HETATM  123  H54 UNL     1       2.150  -1.289   7.047  1.00  0.00           H  
HETATM  124  H55 UNL     1       2.406  -3.436   5.889  1.00  0.00           H  
HETATM  125  H56 UNL     1       3.428  -2.140   5.258  1.00  0.00           H  
HETATM  126  H57 UNL     1       0.780  -3.250   4.154  1.00  0.00           H  
HETATM  127  H58 UNL     1       1.689  -1.868   3.356  1.00  0.00           H  
HETATM  128  H59 UNL     1       3.662  -3.328   3.050  1.00  0.00           H  
HETATM  129  H60 UNL     1       2.671  -4.698   3.716  1.00  0.00           H  
HETATM  130  H61 UNL     1       1.678  -3.055   1.327  1.00  0.00           H  
HETATM  131  H62 UNL     1       0.992  -4.520   2.049  1.00  0.00           H  
HETATM  132  H63 UNL     1       2.876  -5.872   1.358  1.00  0.00           H  
HETATM  133  H64 UNL     1       3.754  -4.468   0.691  1.00  0.00           H  
HETATM  134  H65 UNL     1       1.653  -4.062  -0.748  1.00  0.00           H  
HETATM  135  H66 UNL     1       0.986  -5.592  -0.141  1.00  0.00           H  
HETATM  136  H67 UNL     1       2.906  -6.877  -1.089  1.00  0.00           H  
HETATM  137  H68 UNL     1       3.624  -5.368  -1.725  1.00  0.00           H  
HETATM  138  H69 UNL     1       0.819  -6.578  -2.295  1.00  0.00           H  
HETATM  139  H70 UNL     1       1.335  -4.967  -2.844  1.00  0.00           H  
HETATM  140  H71 UNL     1       1.553  -6.875  -4.598  1.00  0.00           H  
HETATM  141  H72 UNL     1       2.776  -7.634  -3.454  1.00  0.00           H  
HETATM  142  H73 UNL     1       4.234  -5.866  -3.588  1.00  0.00           H  
HETATM  143  H74 UNL     1       3.042  -4.865  -4.611  1.00  0.00           H  
HETATM  144  H75 UNL     1       3.236  -6.597  -6.371  1.00  0.00           H  
HETATM  145  H76 UNL     1       4.324  -7.555  -5.350  1.00  0.00           H  
HETATM  146  H77 UNL     1       5.934  -5.548  -5.413  1.00  0.00           H  
HETATM  147  H78 UNL     1       5.629  -6.254  -7.041  1.00  0.00           H  
HETATM  148  H79 UNL     1       3.938  -4.544  -7.455  1.00  0.00           H  
HETATM  149  H80 UNL     1       4.224  -3.775  -5.879  1.00  0.00           H  
HETATM  150  H81 UNL     1       6.721  -3.589  -6.560  1.00  0.00           H  
HETATM  151  H82 UNL     1       7.198  -5.169  -8.093  1.00  0.00           H  
HETATM  152  H83 UNL     1       6.700  -3.867  -9.274  1.00  0.00           H  
HETATM  153  H84 UNL     1       5.510  -5.120  -8.813  1.00  0.00           H  
HETATM  154  H85 UNL     1       5.662  -2.265  -8.946  1.00  0.00           H  
HETATM  155  H86 UNL     1       6.260  -1.570  -7.432  1.00  0.00           H  
HETATM  156  H87 UNL     1       4.547  -2.021  -7.508  1.00  0.00           H  
HETATM  157  H88 UNL     1      -1.735   6.611   0.341  1.00  0.00           H  
HETATM  158  H89 UNL     1      -3.406   5.314  -1.573  1.00  0.00           H  
HETATM  159  H90 UNL     1      -3.969   7.930  -1.234  1.00  0.00           H  
HETATM  160  H91 UNL     1      -3.173   8.638   0.233  1.00  0.00           H  
HETATM  161  H92 UNL     1      -1.019   8.586  -0.791  1.00  0.00           H  
HETATM  162  H93 UNL     1      -2.126   9.619  -1.721  1.00  0.00           H  
HETATM  163  H94 UNL     1      -0.769   8.464  -3.221  1.00  0.00           H  
HETATM  164  H95 UNL     1      -0.977   6.872  -2.527  1.00  0.00           H  
HETATM  165  H96 UNL     1      -3.026   7.032  -5.661  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   12   87
CONECT   12   13   88
CONECT   13   14   14   89
CONECT   14   15   90
CONECT   15   16   62   91
CONECT   16   17
CONECT   17   18   92   93
CONECT   18   19   20   94
CONECT   19   95   96
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   97   98
CONECT   24   25   36   99
CONECT   25   26  100  101
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  102
CONECT   30   31
CONECT   31   32  103  104
CONECT   32   33   34  105
CONECT   33  106
CONECT   34   35  107  108
CONECT   35  109
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54   55  140  141
CONECT   55   56  142  143
CONECT   56   57  144  145
CONECT   57   58  146  147
CONECT   58   59  148  149
CONECT   59   60   61  150
CONECT   60  151  152  153
CONECT   61  154  155  156
CONECT   62   63   64  157
CONECT   63  158
CONECT   64   65  159  160
CONECT   65   66  161  162
CONECT   66   67  163  164
CONECT   67   68   68   69
CONECT   69  165
END
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SMILES for HMDB0272226 (PG(LTE4/i-24:0))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0272226 (PG(LTE4/i-24:0))

InChI=1S/C53H96NO13PS/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(57)36-34-38-51(58)59)69-44-48(54)53(61)64-42-47(43-66-68(62,63)65-41-46(56)40-55)67-52(60)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-57H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,58,59)(H,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC53H96NO13PS
Average Molecular Weight1018.38
Monoisotopic Molecular Weight1017.634000327
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C53H96NO13PS/c1-4-5-6-7-8-9-10-20-23-26-29-32-37-50(49(57)36-34-38-51(58)59)69-44-48(54)53(61)64-42-47(43-66-68(62,63)65-41-46(56)40-55)67-52(60)39-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-45(2)3/h8-9,20,23,26,29,32,37,45-50,55-57H,4-7,10-19,21-22,24-25,27-28,30-31,33-36,38-44,54H2,1-3H3,(H,58,59)(H,62,63)/b9-8-,23-20-,29-26+,37-32+/t46-,47+,48-,49-,50+/m0/s1
InChI KeySAVDVKURWVUWIR-UDJUOZAJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentLeukotrienes
Alternative Parents
Substituents
  • Leukotriene
  • Hydroxyeicosatetraenoic acid
  • 1,2-diacylglycerophosphoglycerol
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Glycerophospholipid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Dialkyl phosphate
  • Thia fatty acid
  • Hydroxy fatty acid
  • Fatty acid ester
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP4.61ALOGPS
logP11.38ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area232.37 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity282.6 m³·mol⁻¹ChemAxon
Polarizability121.63 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
AllCCS[M+H]+330.42232859911
AllCCS[M+H-H2O]+330.63732859911
AllCCS[M+Na]+330.12832859911
AllCCS[M+NH4]+330.19832859911
AllCCS[M-H]-303.79332859911
AllCCS[M+Na-2H]-310.46732859911
AllCCS[M+HCOO]-317.70532859911
DeepCCS[M+H]+310.47430932474
DeepCCS[M-H]-308.77630932474
DeepCCS[M-2H]-342.80730932474
DeepCCS[M+Na]+316.63130932474

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, 2022.6.51 minutes32390414
Predicted by Siyang on May 30, 202229.7441 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5947.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid198.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid350.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1040.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1628.7 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 Acid1153.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)466.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3025.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1267.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2985.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1155.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid770.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate145.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA154.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/i-24:0) 10V, Negative-QTOFsplash10-014i-9000000000-a6d6fc545cb56ba6abaf2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/i-24:0) 20V, Negative-QTOFsplash10-014i-9109963000-be8835f38af7569918df2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/i-24:0) 40V, Negative-QTOFsplash10-014r-9309963000-f85db2dd41f092a1ff242021-09-28Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156975578
PDB IDNot Available
ChEBI IDNot Available
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. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]