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Showing metabocard for PG(LTE4/20:4(8Z,11Z,14Z,17Z)) (HMDB0270045)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 17:17:24 UTC
Update Date2022-11-30 19:57:52 UTC
HMDB IDHMDB0270045
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(LTE4/20:4(8Z,11Z,14Z,17Z))
DescriptionPG(LTE4/20:4(8Z,11Z,14Z,17Z)) 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(LTE4/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 8Z,11Z,14Z,17Z-eicosapentaenoyl 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 HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))


  Mrv1652309122119172D          

 65 64  0  0  1  0            999 V2000
    5.0316   19.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   18.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   17.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2537   17.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   16.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   16.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   15.5639    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   15.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   15.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   14.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   14.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   13.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8096   13.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   14.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   13.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   12.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9766   15.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4055   14.6064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

HMDB0270045
     RDKit          3D
PG(LTE4/20:4(8Z,11Z,14Z,17Z))
145144  0  0  0  0  0  0  0  0999 V2000
   17.3063    1.4200   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    0.9793   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3499    1.0979    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803    1.6628    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2358    2.2186   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    3.6603   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    4.2464    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957    3.5223    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492    3.2879    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    1.9997    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    1.1625    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5595    0.0275    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826   -0.9940    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8011   -0.6441   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.1358   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -0.0818    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -1.4685    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -2.2480   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.6482   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -2.1558   -2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8389   -0.2417   -1.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8815   -4.7079   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3821   -1.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1427   -6.3993   -1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -5.6999   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -6.6761   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300    1.9497    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8696    0.4396   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244    1.9675   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    1.8990   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6508    0.1581   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    0.6857    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9461    1.7107    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    1.6758   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5582    4.2278   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.2896   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0232    4.2825    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187    2.7325    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    3.8737   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7476    1.7225    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    0.8441    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628    0.0256    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315   -1.7513    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))


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M  END
> <DATABASE_ID>
HMDB0270045

> <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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H80NO13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(56)63-43(40-62-64(58,59)61-38-42(52)37-51)39-60-49(57)44(50)41-65-46(45(53)33-32-35-47(54)55)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,42-46,51-53H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,54,55)(H,58,59)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/m0/s1

> <INCHI_KEY>
UTWPTUDGZXKQHG-IDMDBTOYSA-N

> <FORMULA>
C49H80NO13PS

> <MOLECULAR_WEIGHT>
954.21

> <EXACT_MASS>
953.508799812

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
107.44776877910158

> <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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
8.311241487850861

> <ALOGPS_LOGS>
-6.39

> <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>
268.7154000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

HMDB0270045
     RDKit          3D
PG(LTE4/20:4(8Z,11Z,14Z,17Z))
145144  0  0  0  0  0  0  0  0999 V2000
   17.3063    1.4200   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    0.9793   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3499    1.0979    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803    1.6628    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2358    2.2186   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510    3.6603   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    4.2464    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957    3.5223    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492    3.2879    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    1.9997    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    1.1625    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5595    0.0275    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826   -0.9940    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297   -0.7791    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011   -0.6441   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.1358   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -0.0818    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -1.4685    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -2.2480   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.6482   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -2.1558   -2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.6240   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.2417   -1.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1110    0.8901   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.7831   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    1.1142   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.5650    1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.9079   -0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8040    1.2041   -1.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.4485   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.0906    1.3584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -0.6757    2.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912   -1.0915    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -0.2222    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    0.1534   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3833    0.7550   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776    0.4518   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6880    0.2182   -2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172   -0.0512   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1235    0.6114   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2633    0.3087   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2267   -0.7870   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8150   -0.4034    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5034    1.0417    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5679    1.9307   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2091    3.3674   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    0.6845    2.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2512    1.6455    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    1.0946    3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8281    1.3493    2.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8251    0.4327    2.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1423    1.1445    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0592    0.8082    2.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2760    2.1125    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.4956   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.4375    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -3.0174    1.0892 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9580   -3.1758    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -3.2769    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -3.9983   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -4.7079   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3821   -1.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1427   -6.3993   -1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -5.6999   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -6.6761   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300    1.9497    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8696    0.4396   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244    1.9675   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    1.8990   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6508    0.1581   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    0.6857    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9461    1.7107    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    1.6758   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003    1.8018   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5582    4.2278   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.2896   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0232    4.2825    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187    2.7325    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    3.8737   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    1.8585    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    1.7225    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    0.8441    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628    0.0256    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315   -1.7513    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776   -0.2777    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -1.9166    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6769   -1.5929   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185   -0.1363   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2055   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -0.2063   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.5901    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    0.3709    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7132   -2.4998   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2933    1.0170    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

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       9.392  35.638   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.067  34.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.207  33.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.673  33.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.881  31.593   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.022  30.558   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      10.696  29.053   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      12.201  28.727   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.191  29.379   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.370  27.548   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.904  27.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.578  25.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.111  25.102   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.971  26.136   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.504  25.666   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.178  24.161   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.364  26.701   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.690  28.206   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.897  26.231   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       0.757  27.265   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -0.710  26.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.850  27.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.317  27.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.457  28.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.923  27.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.064  28.959   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.530  28.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.856  26.983   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.323  26.513   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.649  25.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.508  23.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.834  22.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.300  21.997   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.441  23.032   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.907  22.562   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.035  25.290   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.105  24.255   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.502  24.819   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.828  23.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.294  22.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.620  21.339   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.479  20.304   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.086  20.869   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.718  24.537   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.185  25.008   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.511  26.513   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.325  23.973   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.792  24.443   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.932  23.408   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.399  23.879   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.539  22.844   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.213  21.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.354  20.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.820  20.774   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.146  22.280   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.613  22.750   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.938  24.255   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.798  25.290   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.124  26.795   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.983  27.830   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.517  27.359   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.376  28.394   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.910  27.924   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.584  26.419   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.118  25.948   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                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END
Download

3D PDB for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

COMPND    HMDB0270045
HETATM    1  C1  UNL     1      17.306   1.420  -0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.824   0.979  -1.017  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.350   1.098   0.400  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.180   1.663   0.614  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.236   2.219  -0.274  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.951   3.660  -0.524  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.942   4.246   0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.096   3.522   1.128  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.749   3.288   0.609  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.170   2.000   0.988  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.995   1.163   1.914  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.559   0.027   1.217  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.883  -0.994   0.684  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.430  -0.779   0.869  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.801  -0.644  -0.494  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.550   0.136  -0.470  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.642  -0.082   0.692  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.270  -1.469   0.982  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.914  -2.248  -0.268  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.704  -1.648  -0.991  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.471  -2.156  -2.100  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.962  -0.624  -0.434  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.839  -0.242  -1.198  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.111   0.890  -0.552  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.282   0.783  -0.933  1.00  0.00           O  
HETATM   26  C23 UNL     1      -1.308   1.114  -0.013  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.897   1.565   1.152  1.00  0.00           O  
HETATM   28  C24 UNL     1      -2.668   0.908  -0.464  1.00  0.00           C  
HETATM   29  N1  UNL     1      -2.804   1.204  -1.856  1.00  0.00           N  
HETATM   30  C25 UNL     1      -3.234  -0.449  -0.253  1.00  0.00           C  
HETATM   31  S1  UNL     1      -3.539  -1.091   1.358  1.00  0.00           S  
HETATM   32  C26 UNL     1      -5.021  -0.676   2.138  1.00  0.00           C  
HETATM   33  C27 UNL     1      -6.291  -1.091   1.249  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.321  -0.222   0.278  1.00  0.00           C  
HETATM   35  C29 UNL     1      -7.074   0.153  -0.805  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.383   0.755  -1.971  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.678   0.452  -2.213  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.688   0.218  -2.413  1.00  0.00           C  
HETATM   39  C33 UNL     1     -10.917  -0.051  -2.739  1.00  0.00           C  
HETATM   40  C34 UNL     1     -12.123   0.611  -2.824  1.00  0.00           C  
HETATM   41  C35 UNL     1     -13.263   0.309  -2.118  1.00  0.00           C  
HETATM   42  C36 UNL     1     -13.227  -0.787  -1.162  1.00  0.00           C  
HETATM   43  C37 UNL     1     -13.815  -0.403   0.252  1.00  0.00           C  
HETATM   44  C38 UNL     1     -13.503   1.042   0.564  1.00  0.00           C  
HETATM   45  C39 UNL     1     -14.568   1.931  -0.027  1.00  0.00           C  
HETATM   46  C40 UNL     1     -14.209   3.367  -0.085  1.00  0.00           C  
HETATM   47  C41 UNL     1      -5.290   0.684   2.708  1.00  0.00           C  
HETATM   48  O5  UNL     1      -5.251   1.646   1.544  1.00  0.00           O  
HETATM   49  C42 UNL     1      -6.460   1.095   3.352  1.00  0.00           C  
HETATM   50  C43 UNL     1      -7.828   1.349   2.887  1.00  0.00           C  
HETATM   51  C44 UNL     1      -8.825   0.433   2.345  1.00  0.00           C  
HETATM   52  C45 UNL     1     -10.142   1.144   2.126  1.00  0.00           C  
HETATM   53  O6  UNL     1     -11.059   0.808   2.869  1.00  0.00           O  
HETATM   54  O7  UNL     1     -10.276   2.113   1.189  1.00  0.00           O  
HETATM   55  C46 UNL     1       0.879  -1.496  -0.835  1.00  0.00           C  
HETATM   56  O8  UNL     1       0.784  -1.437   0.514  1.00  0.00           O  
HETATM   57  P1  UNL     1       0.376  -3.017   1.089  1.00  0.00           P  
HETATM   58  O9  UNL     1      -0.958  -3.176   1.581  1.00  0.00           O  
HETATM   59  O10 UNL     1       1.615  -3.277   2.270  1.00  0.00           O  
HETATM   60  O11 UNL     1       0.725  -3.998  -0.280  1.00  0.00           O  
HETATM   61  C47 UNL     1       1.882  -4.708  -0.058  1.00  0.00           C  
HETATM   62  C48 UNL     1       2.255  -5.382  -1.331  1.00  0.00           C  
HETATM   63  O12 UNL     1       3.143  -6.399  -1.148  1.00  0.00           O  
HETATM   64  C49 UNL     1       1.076  -5.700  -2.205  1.00  0.00           C  
HETATM   65  O13 UNL     1       0.281  -6.676  -1.603  1.00  0.00           O  
HETATM   66  H1  UNL     1      17.530   1.950   0.014  1.00  0.00           H  
HETATM   67  H2  UNL     1      17.870   0.440  -0.926  1.00  0.00           H  
HETATM   68  H3  UNL     1      17.624   1.967  -1.786  1.00  0.00           H  
HETATM   69  H4  UNL     1      15.378   1.899  -1.550  1.00  0.00           H  
HETATM   70  H5  UNL     1      15.651   0.158  -1.573  1.00  0.00           H  
HETATM   71  H6  UNL     1      15.928   0.686   1.180  1.00  0.00           H  
HETATM   72  H7  UNL     1      13.946   1.711   1.735  1.00  0.00           H  
HETATM   73  H8  UNL     1      12.200   1.676  -0.173  1.00  0.00           H  
HETATM   74  H9  UNL     1      13.400   1.802  -1.392  1.00  0.00           H  
HETATM   75  H10 UNL     1      13.558   4.228  -1.220  1.00  0.00           H  
HETATM   76  H11 UNL     1      11.724   5.290  -0.141  1.00  0.00           H  
HETATM   77  H12 UNL     1      11.023   4.283   2.014  1.00  0.00           H  
HETATM   78  H13 UNL     1      11.719   2.732   1.446  1.00  0.00           H  
HETATM   79  H14 UNL     1       9.214   3.874  -0.054  1.00  0.00           H  
HETATM   80  H15 UNL     1       8.220   1.859   0.694  1.00  0.00           H  
HETATM   81  H16 UNL     1      10.748   1.722   2.470  1.00  0.00           H  
HETATM   82  H17 UNL     1       9.261   0.844   2.749  1.00  0.00           H  
HETATM   83  H18 UNL     1      11.663   0.026   1.098  1.00  0.00           H  
HETATM   84  H19 UNL     1      10.432  -1.751   0.191  1.00  0.00           H  
HETATM   85  H20 UNL     1       8.078  -0.278   1.683  1.00  0.00           H  
HETATM   86  H21 UNL     1       8.129  -1.917   1.111  1.00  0.00           H  
HETATM   87  H22 UNL     1       7.677  -1.593  -0.953  1.00  0.00           H  
HETATM   88  H23 UNL     1       8.619  -0.136  -1.105  1.00  0.00           H  
HETATM   89  H24 UNL     1       6.698   1.206  -0.659  1.00  0.00           H  
HETATM   90  H25 UNL     1       5.893  -0.206  -1.383  1.00  0.00           H  
HETATM   91  H26 UNL     1       4.793   0.590   0.618  1.00  0.00           H  
HETATM   92  H27 UNL     1       6.156   0.371   1.643  1.00  0.00           H  
HETATM   93  H28 UNL     1       5.886  -2.072   1.652  1.00  0.00           H  
HETATM   94  H29 UNL     1       4.235  -1.397   1.554  1.00  0.00           H  
HETATM   95  H30 UNL     1       4.564  -3.223   0.139  1.00  0.00           H  
HETATM   96  H31 UNL     1       5.713  -2.500  -0.958  1.00  0.00           H  
HETATM   97  H32 UNL     1       1.936  -0.409  -2.211  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.293   1.017   0.517  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.524   1.906  -1.023  1.00  0.00           H  
HETATM  100  H35 UNL     1      -3.272   1.680   0.127  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.056   0.359  -2.430  1.00  0.00           H  
HETATM  102  H37 UNL     1      -1.989   1.778  -2.225  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.972  -0.771  -1.050  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.312  -1.107  -0.686  1.00  0.00           H  
HETATM  105  H40 UNL     1      -5.226  -1.417   2.990  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.805  -1.905   1.348  1.00  0.00           H  
HETATM  107  H42 UNL     1      -5.351   0.499   0.338  1.00  0.00           H  
HETATM  108  H43 UNL     1      -8.213  -0.565  -0.712  1.00  0.00           H  
HETATM  109  H44 UNL     1      -6.710   1.343  -2.342  1.00  0.00           H  
HETATM  110  H45 UNL     1      -8.615   1.240  -3.562  1.00  0.00           H  
HETATM  111  H46 UNL     1     -10.267   1.242  -1.426  1.00  0.00           H  
HETATM  112  H47 UNL     1     -10.967  -1.203  -3.147  1.00  0.00           H  
HETATM  113  H48 UNL     1     -11.143  -0.622  -1.496  1.00  0.00           H  
HETATM  114  H49 UNL     1     -12.298   1.539  -3.388  1.00  0.00           H  
HETATM  115  H50 UNL     1     -14.109   0.898  -2.323  1.00  0.00           H  
HETATM  116  H51 UNL     1     -14.072  -1.494  -1.568  1.00  0.00           H  
HETATM  117  H52 UNL     1     -12.419  -1.467  -1.046  1.00  0.00           H  
HETATM  118  H53 UNL     1     -13.461  -1.131   0.966  1.00  0.00           H  
HETATM  119  H54 UNL     1     -14.964  -0.475   0.239  1.00  0.00           H  
HETATM  120  H55 UNL     1     -12.555   1.366   0.058  1.00  0.00           H  
HETATM  121  H56 UNL     1     -13.452   1.163   1.644  1.00  0.00           H  
HETATM  122  H57 UNL     1     -15.148   1.578  -0.863  1.00  0.00           H  
HETATM  123  H58 UNL     1     -15.367   1.962   0.879  1.00  0.00           H  
HETATM  124  H59 UNL     1     -13.523   3.515  -1.000  1.00  0.00           H  
HETATM  125  H60 UNL     1     -15.092   4.000  -0.300  1.00  0.00           H  
HETATM  126  H61 UNL     1     -13.654   3.724   0.775  1.00  0.00           H  
HETATM  127  H62 UNL     1      -4.297   1.030   3.140  1.00  0.00           H  
HETATM  128  H63 UNL     1      -4.800   2.409   1.750  1.00  0.00           H  
HETATM  129  H64 UNL     1      -6.672   0.338   4.250  1.00  0.00           H  
HETATM  130  H65 UNL     1      -6.163   2.097   3.853  1.00  0.00           H  
HETATM  131  H66 UNL     1      -8.355   2.089   3.582  1.00  0.00           H  
HETATM  132  H67 UNL     1      -7.653   2.142   1.976  1.00  0.00           H  
HETATM  133  H68 UNL     1      -8.887  -0.475   2.988  1.00  0.00           H  
HETATM  134  H69 UNL     1      -8.716   0.009   1.350  1.00  0.00           H  
HETATM  135  H70 UNL     1     -10.553   3.064   1.332  1.00  0.00           H  
HETATM  136  H71 UNL     1      -0.027  -1.174  -1.351  1.00  0.00           H  
HETATM  137  H72 UNL     1       1.303  -2.370  -1.293  1.00  0.00           H  
HETATM  138  H73 UNL     1       2.363  -2.666   2.112  1.00  0.00           H  
HETATM  139  H74 UNL     1       1.817  -5.384   0.791  1.00  0.00           H  
HETATM  140  H75 UNL     1       2.673  -3.950   0.286  1.00  0.00           H  
HETATM  141  H76 UNL     1       2.835  -4.594  -1.964  1.00  0.00           H  
HETATM  142  H77 UNL     1       3.326  -6.515  -0.152  1.00  0.00           H  
HETATM  143  H78 UNL     1       1.468  -5.997  -3.179  1.00  0.00           H  
HETATM  144  H79 UNL     1       0.421  -4.775  -2.334  1.00  0.00           H  
HETATM  145  H80 UNL     1       0.600  -6.836  -0.673  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    4   71
CONECT    4    5   72
CONECT    5    6   73   74
CONECT    6    7    7   75
CONECT    7    8   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   13   83
CONECT   13   14   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   95   96
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   55   97
CONECT   24   25   98   99
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   30  100
CONECT   29  101  102
CONECT   30   31  103  104
CONECT   31   32
CONECT   32   33   47  105
CONECT   33   34   34  106
CONECT   34   35  107
CONECT   35   36   36  108
CONECT   36   37  109
CONECT   37   38   38  110
CONECT   38   39  111
CONECT   39   40  112  113
CONECT   40   41   41  114
CONECT   41   42  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46  124  125  126
CONECT   47   48   49  127
CONECT   48  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53   53   54
CONECT   54  135
CONECT   55   56  136  137
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  138
CONECT   60   61
CONECT   61   62  139  140
CONECT   62   63   64  141
CONECT   63  142
CONECT   64   65  143  144
CONECT   65  145
END
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SMILES for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0270045 (PG(LTE4/20:4(8Z,11Z,14Z,17Z)))

InChI=1S/C49H80NO13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(56)63-43(40-62-64(58,59)61-38-42(52)37-51)39-60-49(57)44(50)41-65-46(45(53)33-32-35-47(54)55)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,42-46,51-53H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,54,55)(H,58,59)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC49H80NO13PS
Average Molecular Weight954.21
Monoisotopic Molecular Weight953.508799812
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C49H80NO13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(56)63-43(40-62-64(58,59)61-38-42(52)37-51)39-60-49(57)44(50)41-65-46(45(53)33-32-35-47(54)55)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,42-46,51-53H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,54,55)(H,58,59)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/m0/s1
InChI KeyUTWPTUDGZXKQHG-IDMDBTOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP3.48ALOGPS
logP8.31ChemAxon
logS-6.4ALOGPS
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 Count44ChemAxon
Refractivity268.72 m³·mol⁻¹ChemAxon
Polarizability107.45 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]+318.54432859911
AllCCS[M+H-H2O]+318.832859911
AllCCS[M+Na]+318.18932859911
AllCCS[M+NH4]+318.27332859911
AllCCS[M-H]-293.48132859911
AllCCS[M+Na-2H]-300.66832859911
AllCCS[M+HCOO]-308.4932859911
DeepCCS[M+H]+271.81830932474
DeepCCS[M-H]-270.16530932474
DeepCCS[M-2H]-304.19830932474
DeepCCS[M+Na]+277.97530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/20:4(8Z,11Z,14Z,17Z)) 10V, Negative-QTOFsplash10-0udi-0000000009-79b444bcda54b7c8f4632021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/20:4(8Z,11Z,14Z,17Z)) 20V, Negative-QTOFsplash10-0udr-0107932007-ada6c2b8e4356578584a2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/20:4(8Z,11Z,14Z,17Z)) 40V, Negative-QTOFsplash10-0udr-0207932007-8de9469ad3bd36179c1a2021-09-28Wishart 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 CompoundNot Available
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 ]