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Showing metabocard for PGP(LTE4/i-15:0) (HMDB0275132)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 02:55:29 UTC
Update Date2022-11-30 20:00:08 UTC
HMDB IDHMDB0275132
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(LTE4/i-15:0)
DescriptionPGP(LTE4/i-15:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates 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 phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(LTE4/i-15:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 13-methyltetradecanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0275132 (PGP(LTE4/i-15:0))


  Mrv1652309132104552D          

 64 63  0  0  1  0            999 V2000
   25.3756    7.2256    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 HMDB0275132 (PGP(LTE4/i-15:0))

HMDB0275132
     RDKit          3D
PGP(LTE4/i-15:0)
143142  0  0  0  0  0  0  0  0999 V2000
    4.1379   -9.2851   -3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -8.1452   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -8.2220   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -7.0135   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -6.9217    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -6.8387   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -5.8215   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6010   -4.5382    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5903    3.3640    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0275132 (PGP(LTE4/i-15:0))


  Mrv1652309132104552D          

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M  END
> <DATABASE_ID>
HMDB0275132

> <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)COP(O)(O)=O)OC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H79NO16P2S/c1-4-5-6-7-8-9-10-11-14-17-20-23-28-41(40(47)27-25-29-42(48)49)64-35-39(45)44(51)57-33-38(34-60-63(55,56)59-32-37(46)31-58-62(52,53)54)61-43(50)30-24-21-18-15-12-13-16-19-22-26-36(2)3/h8-9,11,14,17,20,23,28,36-41,46-47H,4-7,10,12-13,15-16,18-19,21-22,24-27,29-35,45H2,1-3H3,(H,48,49)(H,55,56)(H2,52,53,54)/b9-8-,14-11-,20-17+,28-23+/t37-,38+,39-,40-,41+/m0/s1

> <INCHI_KEY>
CGSHAXUOYUMDAY-RAVDZHLFSA-N

> <FORMULA>
C44H79NO16P2S

> <MOLECULAR_WEIGHT>
972.11

> <EXACT_MASS>
971.459480638

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
105.2076788964639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(13-methyltetradecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
6.9862124705053015

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0375479540181995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3541853525107967

> <JCHEM_PKA_STRONGEST_BASIC>
7.148868402114486

> <JCHEM_POLAR_SURFACE_AREA>
278.9

> <JCHEM_REFRACTIVITY>
252.06450000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0275132 (PGP(LTE4/i-15:0))

HMDB0275132
     RDKit          3D
PGP(LTE4/i-15:0)
143142  0  0  0  0  0  0  0  0999 V2000
    4.1379   -9.2851   -3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -8.1452   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -8.2220   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -7.0135   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -6.9217    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -6.8387   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -5.8215   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -4.6407    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -4.5382    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -3.5285    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.3712    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -1.3305    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1669   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    0.9049   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    2.0798   -1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7431    1.8711   -2.2201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    1.9540   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    3.2974   -0.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1024    4.3950   -1.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    3.3640    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    4.3052    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    2.3579    1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    2.4770    2.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.3583    3.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6106    1.8920    5.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    3.2116    5.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    3.9124    6.8028 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6145    3.4368    7.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    3.4324    7.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    5.6067    6.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    6.1058    5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    7.6138    5.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1738    8.0481    5.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    8.2429    4.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    7.8383    3.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    8.4976    1.8804 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4998    7.5199    0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    8.7153    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    9.9645    1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.0814    3.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.0578    3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.8388    3.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -2.4334    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -2.6976    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -2.5152    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -1.2486    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -1.5580   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.5075   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.2958   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -1.5801   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.2418   -3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.4095   -3.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.9093   -4.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.9688   -5.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -3.5360   -6.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -2.4920   -5.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    2.0176   -2.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7047    2.0328   -1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    3.2812   -3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    3.6261   -4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    4.8593   -4.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    6.0729   -4.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    6.0895   -2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    7.2810   -4.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -9.6862   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837  -10.0728   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -8.9417   -4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -7.1914   -2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -8.0621   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -9.1655   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -8.2717   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -7.0931   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -6.1112   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0275132 (PGP(LTE4/i-15:0))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      47.368  13.488   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      47.368  11.948   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.702  11.178   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      48.702   9.638   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      47.368   8.868   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      46.598  10.202   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      48.138   7.534   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      46.034   8.098   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      46.034  11.178   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      44.700  11.948   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      44.700  13.488   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      43.160  13.488   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      46.240  13.488   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      44.700  15.028   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      46.034  15.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      43.367  17.338   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      42.033  19.648   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      40.699  15.798   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      38.032  17.338   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.698  19.648   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.365  20.418   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.365  21.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.031  22.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.031  24.268   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.697  25.038   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.364  24.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.030  25.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.696  24.268   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.696  22.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.363  21.958   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.363  20.418   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.029  19.648   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.029  18.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      35.365  15.798   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.030  15.798   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.696  18.108   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      47.368  18.108   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      64.706  15.798   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
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   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   25   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   16   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   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   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
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3D PDB for HMDB0275132 (PGP(LTE4/i-15:0))

COMPND    HMDB0275132
HETATM    1  C1  UNL     1       4.138  -9.285  -3.330  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.974  -8.145  -2.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.658  -8.222  -1.592  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.658  -7.014  -0.688  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.420  -6.922   0.184  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.237  -6.839  -0.654  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.582  -5.821  -0.635  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.401  -4.641   0.239  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.601  -4.538   1.099  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.414  -3.529   1.129  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.223  -2.371   0.296  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.057  -1.331   0.335  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.852  -0.167  -0.510  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.628   0.905  -0.518  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.366   2.080  -1.414  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.743   1.871  -2.220  1.00  0.00           S  
HETATM   17  C16 UNL     1      -0.421   1.954  -1.023  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.350   3.297  -0.350  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.102   4.395  -1.262  1.00  0.00           N  
HETATM   20  C18 UNL     1       0.590   3.364   0.785  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.407   4.305   0.944  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.612   2.358   1.775  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.494   2.477   2.872  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.291   1.358   3.819  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.611   1.892   5.225  1.00  0.00           C  
HETATM   26  O3  UNL     1       1.160   3.212   5.304  1.00  0.00           O  
HETATM   27  P1  UNL     1       1.346   3.912   6.803  1.00  0.00           P  
HETATM   28  O4  UNL     1       2.615   3.437   7.450  1.00  0.00           O  
HETATM   29  O5  UNL     1       0.066   3.432   7.829  1.00  0.00           O  
HETATM   30  O6  UNL     1       1.394   5.607   6.723  1.00  0.00           O  
HETATM   31  C22 UNL     1       0.796   6.106   5.570  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.865   7.614   5.626  1.00  0.00           C  
HETATM   33  O7  UNL     1       2.174   8.048   5.700  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.199   8.243   4.418  1.00  0.00           C  
HETATM   35  O8  UNL     1       0.937   7.838   3.292  1.00  0.00           O  
HETATM   36  P2  UNL     1       0.263   8.498   1.880  1.00  0.00           P  
HETATM   37  O9  UNL     1       0.500   7.520   0.727  1.00  0.00           O  
HETATM   38  O10 UNL     1      -1.396   8.715   2.003  1.00  0.00           O  
HETATM   39  O11 UNL     1       1.000   9.965   1.470  1.00  0.00           O  
HETATM   40  O12 UNL     1       1.673   0.081   3.580  1.00  0.00           O  
HETATM   41  C25 UNL     1       0.895  -1.058   3.496  1.00  0.00           C  
HETATM   42  O13 UNL     1      -0.366  -0.839   3.604  1.00  0.00           O  
HETATM   43  C26 UNL     1       1.356  -2.433   3.328  1.00  0.00           C  
HETATM   44  C27 UNL     1       2.734  -2.698   2.915  1.00  0.00           C  
HETATM   45  C28 UNL     1       3.209  -2.515   1.563  1.00  0.00           C  
HETATM   46  C29 UNL     1       3.056  -1.249   0.791  1.00  0.00           C  
HETATM   47  C30 UNL     1       3.819  -1.558  -0.530  1.00  0.00           C  
HETATM   48  C31 UNL     1       3.727  -0.508  -1.554  1.00  0.00           C  
HETATM   49  C32 UNL     1       2.336  -0.296  -2.097  1.00  0.00           C  
HETATM   50  C33 UNL     1       1.813  -1.580  -2.764  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.438  -1.242  -3.293  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.239  -2.409  -3.981  1.00  0.00           C  
HETATM   53  C36 UNL     1      -1.590  -1.909  -4.446  1.00  0.00           C  
HETATM   54  C37 UNL     1      -2.379  -2.969  -5.141  1.00  0.00           C  
HETATM   55  C38 UNL     1      -1.738  -3.536  -6.366  1.00  0.00           C  
HETATM   56  C39 UNL     1      -3.769  -2.492  -5.495  1.00  0.00           C  
HETATM   57  C40 UNL     1      -4.404   2.018  -2.507  1.00  0.00           C  
HETATM   58  O14 UNL     1      -5.705   2.033  -1.903  1.00  0.00           O  
HETATM   59  C41 UNL     1      -4.444   3.281  -3.363  1.00  0.00           C  
HETATM   60  C42 UNL     1      -3.178   3.626  -4.055  1.00  0.00           C  
HETATM   61  C43 UNL     1      -3.385   4.859  -4.906  1.00  0.00           C  
HETATM   62  C44 UNL     1      -3.725   6.073  -4.178  1.00  0.00           C  
HETATM   63  O15 UNL     1      -3.766   6.089  -2.926  1.00  0.00           O  
HETATM   64  O16 UNL     1      -4.029   7.281  -4.807  1.00  0.00           O  
HETATM   65  H1  UNL     1       3.150  -9.686  -3.642  1.00  0.00           H  
HETATM   66  H2  UNL     1       4.784 -10.073  -2.885  1.00  0.00           H  
HETATM   67  H3  UNL     1       4.686  -8.942  -4.246  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.002  -7.191  -2.941  1.00  0.00           H  
HETATM   69  H5  UNL     1       4.800  -8.062  -1.629  1.00  0.00           H  
HETATM   70  H6  UNL     1       2.723  -9.165  -1.016  1.00  0.00           H  
HETATM   71  H7  UNL     1       1.799  -8.272  -2.279  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.514  -7.093  -0.017  1.00  0.00           H  
HETATM   73  H9  UNL     1       2.717  -6.111  -1.361  1.00  0.00           H  
HETATM   74  H10 UNL     1       1.377  -7.970   0.659  1.00  0.00           H  
HETATM   75  H11 UNL     1       1.537  -6.267   1.027  1.00  0.00           H  
HETATM   76  H12 UNL     1       0.057  -7.698  -1.326  1.00  0.00           H  
HETATM   77  H13 UNL     1      -1.436  -5.880  -1.309  1.00  0.00           H  
HETATM   78  H14 UNL     1      -0.302  -3.708  -0.350  1.00  0.00           H  
HETATM   79  H15 UNL     1       0.442  -4.723   0.954  1.00  0.00           H  
HETATM   80  H16 UNL     1      -1.773  -5.416   1.752  1.00  0.00           H  
HETATM   81  H17 UNL     1      -3.266  -3.596   1.825  1.00  0.00           H  
HETATM   82  H18 UNL     1      -1.418  -2.280  -0.387  1.00  0.00           H  
HETATM   83  H19 UNL     1      -3.913  -1.309   0.990  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.013  -0.186  -1.193  1.00  0.00           H  
HETATM   85  H21 UNL     1      -4.468   0.883   0.160  1.00  0.00           H  
HETATM   86  H22 UNL     1      -3.427   3.030  -0.904  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.549   1.921  -1.642  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.313   1.121  -0.338  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.409   3.496   0.064  1.00  0.00           H  
HETATM   90  H26 UNL     1       0.927   4.641  -1.180  1.00  0.00           H  
HETATM   91  H27 UNL     1      -0.620   5.243  -0.951  1.00  0.00           H  
HETATM   92  H28 UNL     1       2.558   2.500   2.507  1.00  0.00           H  
HETATM   93  H29 UNL     1       1.342   3.472   3.360  1.00  0.00           H  
HETATM   94  H30 UNL     1       0.102   1.248   3.946  1.00  0.00           H  
HETATM   95  H31 UNL     1       2.690   1.792   5.399  1.00  0.00           H  
HETATM   96  H32 UNL     1       1.063   1.314   5.996  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.714   3.271   7.210  1.00  0.00           H  
HETATM   98  H34 UNL     1      -0.241   5.763   5.430  1.00  0.00           H  
HETATM   99  H35 UNL     1       1.460   5.799   4.716  1.00  0.00           H  
HETATM  100  H36 UNL     1       0.308   7.970   6.537  1.00  0.00           H  
HETATM  101  H37 UNL     1       2.439   8.441   4.832  1.00  0.00           H  
HETATM  102  H38 UNL     1       0.281   9.336   4.539  1.00  0.00           H  
HETATM  103  H39 UNL     1      -0.841   7.895   4.312  1.00  0.00           H  
HETATM  104  H40 UNL     1      -1.895   8.498   1.185  1.00  0.00           H  
HETATM  105  H41 UNL     1       1.474   9.898   0.612  1.00  0.00           H  
HETATM  106  H42 UNL     1       1.077  -3.009   4.274  1.00  0.00           H  
HETATM  107  H43 UNL     1       0.679  -2.910   2.559  1.00  0.00           H  
HETATM  108  H44 UNL     1       2.950  -3.797   3.196  1.00  0.00           H  
HETATM  109  H45 UNL     1       3.491  -2.180   3.611  1.00  0.00           H  
HETATM  110  H46 UNL     1       2.710  -3.317   0.916  1.00  0.00           H  
HETATM  111  H47 UNL     1       4.328  -2.762   1.480  1.00  0.00           H  
HETATM  112  H48 UNL     1       3.472  -0.358   1.263  1.00  0.00           H  
HETATM  113  H49 UNL     1       1.991  -1.056   0.565  1.00  0.00           H  
HETATM  114  H50 UNL     1       3.377  -2.511  -0.876  1.00  0.00           H  
HETATM  115  H51 UNL     1       4.872  -1.828  -0.256  1.00  0.00           H  
HETATM  116  H52 UNL     1       4.474  -0.581  -2.367  1.00  0.00           H  
HETATM  117  H53 UNL     1       3.981   0.472  -1.048  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.659  -0.153  -1.219  1.00  0.00           H  
HETATM  119  H55 UNL     1       2.313   0.502  -2.836  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.450  -1.808  -3.653  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.782  -2.405  -2.038  1.00  0.00           H  
HETATM  122  H58 UNL     1      -0.252  -0.882  -2.509  1.00  0.00           H  
HETATM  123  H59 UNL     1       0.520  -0.390  -4.013  1.00  0.00           H  
HETATM  124  H60 UNL     1       0.367  -2.652  -4.882  1.00  0.00           H  
HETATM  125  H61 UNL     1      -0.313  -3.270  -3.314  1.00  0.00           H  
HETATM  126  H62 UNL     1      -2.214  -1.514  -3.614  1.00  0.00           H  
HETATM  127  H63 UNL     1      -1.469  -1.069  -5.166  1.00  0.00           H  
HETATM  128  H64 UNL     1      -2.513  -3.806  -4.420  1.00  0.00           H  
HETATM  129  H65 UNL     1      -1.001  -4.307  -6.065  1.00  0.00           H  
HETATM  130  H66 UNL     1      -1.283  -2.742  -7.010  1.00  0.00           H  
HETATM  131  H67 UNL     1      -2.535  -4.055  -6.959  1.00  0.00           H  
HETATM  132  H68 UNL     1      -4.170  -1.770  -4.748  1.00  0.00           H  
HETATM  133  H69 UNL     1      -3.844  -2.092  -6.528  1.00  0.00           H  
HETATM  134  H70 UNL     1      -4.440  -3.376  -5.473  1.00  0.00           H  
HETATM  135  H71 UNL     1      -4.335   1.147  -3.163  1.00  0.00           H  
HETATM  136  H72 UNL     1      -5.587   2.209  -0.930  1.00  0.00           H  
HETATM  137  H73 UNL     1      -4.804   4.141  -2.771  1.00  0.00           H  
HETATM  138  H74 UNL     1      -5.228   3.158  -4.164  1.00  0.00           H  
HETATM  139  H75 UNL     1      -2.825   2.808  -4.688  1.00  0.00           H  
HETATM  140  H76 UNL     1      -2.363   3.917  -3.321  1.00  0.00           H  
HETATM  141  H77 UNL     1      -4.212   4.650  -5.654  1.00  0.00           H  
HETATM  142  H78 UNL     1      -2.485   5.039  -5.571  1.00  0.00           H  
HETATM  143  H79 UNL     1      -4.537   7.998  -4.332  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    7   76
CONECT    7    8   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   12   82
CONECT   12   13   83
CONECT   13   14   14   84
CONECT   14   15   85
CONECT   15   16   57   86
CONECT   16   17
CONECT   17   18   87   88
CONECT   18   19   20   89
CONECT   19   90   91
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   92   93
CONECT   24   25   40   94
CONECT   25   26   95   96
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   97
CONECT   30   31
CONECT   31   32   98   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35  102  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39  105
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55   56  128
CONECT   55  129  130  131
CONECT   56  132  133  134
CONECT   57   58   59  135
CONECT   58  136
CONECT   59   60  137  138
CONECT   60   61  139  140
CONECT   61   62  141  142
CONECT   62   63   63   64
CONECT   64  143
END
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SMILES for HMDB0275132 (PGP(LTE4/i-15:0))

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)COP(O)(O)=O)OC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0275132 (PGP(LTE4/i-15:0))

InChI=1S/C44H79NO16P2S/c1-4-5-6-7-8-9-10-11-14-17-20-23-28-41(40(47)27-25-29-42(48)49)64-35-39(45)44(51)57-33-38(34-60-63(55,56)59-32-37(46)31-58-62(52,53)54)61-43(50)30-24-21-18-15-12-13-16-19-22-26-36(2)3/h8-9,11,14,17,20,23,28,36-41,46-47H,4-7,10,12-13,15-16,18-19,21-22,24-27,29-35,45H2,1-3H3,(H,48,49)(H,55,56)(H2,52,53,54)/b9-8-,14-11-,20-17+,28-23+/t37-,38+,39-,40-,41+/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-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(13-methyltetradecanoyl)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-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(13-methyltetradecanoyl)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-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(13-methyltetradecanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC44H79NO16P2S
Average Molecular Weight972.11
Monoisotopic Molecular Weight971.459480638
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(13-methyltetradecanoyl)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-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-2-[(13-methyltetradecanoyl)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)COP(O)(O)=O)OC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C44H79NO16P2S/c1-4-5-6-7-8-9-10-11-14-17-20-23-28-41(40(47)27-25-29-42(48)49)64-35-39(45)44(51)57-33-38(34-60-63(55,56)59-32-37(46)31-58-62(52,53)54)61-43(50)30-24-21-18-15-12-13-16-19-22-26-36(2)3/h8-9,11,14,17,20,23,28,36-41,46-47H,4-7,10,12-13,15-16,18-19,21-22,24-27,29-35,45H2,1-3H3,(H,48,49)(H,55,56)(H2,52,53,54)/b9-8-,14-11-,20-17+,28-23+/t37-,38+,39-,40-,41+/m0/s1
InChI KeyCGSHAXUOYUMDAY-RAVDZHLFSA-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
  • Diacylglycerophosphoglycerophosphate
  • Hydroxyeicosatetraenoic acid
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Glycerophospholipid
  • Sn-glycerol-3-phosphate
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Dialkyl phosphate
  • Monoalkyl 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
  • 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
logP3.07ALOGPS
logP6.99ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)7.15ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area278.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity252.06 m³·mol⁻¹ChemAxon
Polarizability105.21 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]+314.73432859911
AllCCS[M+H-H2O]+314.97732859911
AllCCS[M+Na]+314.39632859911
AllCCS[M+NH4]+314.47632859911
AllCCS[M-H]-293.79132859911
AllCCS[M+Na-2H]-300.95432859911
AllCCS[M+HCOO]-308.76132859911
DeepCCS[M+H]+294.75730932474
DeepCCS[M-H]-293.03430932474
DeepCCS[M-2H]-327.06530932474
DeepCCS[M+Na]+301.08730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 10V, Positive-QTOFsplash10-00dr-4900000245-3c1bf709d18df291cba32021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 20V, Positive-QTOFsplash10-000i-2900000020-7e8acc2ae1e7a8256e692021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 40V, Positive-QTOFsplash10-00li-1900000000-a745e3c77d286382cc362021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 10V, Negative-QTOFsplash10-00di-0000000009-fe07d3a26977d3af1ba42021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 20V, Negative-QTOFsplash10-0umi-7029101034-e1dd631b44d6d90a7b8a2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/i-15:0) 40V, Negative-QTOFsplash10-0fc1-7092030000-14754f793ec4992690cb2021-10-19Wishart 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 Compound156978484
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 ]