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Showing metabocard for CDP-DG(LTE4/i-13:0) (HMDB0293398)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 14:16:26 UTC
Update Date2022-11-30 20:08:34 UTC
HMDB IDHMDB0293398
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(LTE4/i-13:0)
DescriptionCDP-DG(LTE4/i-13:0) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols 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, CDP-diacylglycerols 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. CDP-DG(LTE4/i-13:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 11-methyldodecanoyl 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 CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs 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 CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0293398 (CDP-DG(LTE4/i-13:0))


  Mrv1652309172116162D          

 73 74  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0293398 (CDP-DG(LTE4/i-13:0))

HMDB0293398
     RDKit          3D
CDP-DG(LTE4/i-13:0)
153154  0  0  0  0  0  0  0  0999 V2000
    1.2251   11.7419    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   10.3774    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8831    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    8.5283    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    8.0259    2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    6.7189    3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0293398 (CDP-DG(LTE4/i-13:0))


  Mrv1652309172116162D          

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  9 72  1  0  0  0  0
 72 73  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0293398

> <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)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N4O18P2S/c1-4-5-6-7-8-9-10-11-12-15-18-21-26-40(38(53)25-23-27-42(54)55)73-34-37(49)47(59)65-31-36(68-43(56)28-22-19-16-13-14-17-20-24-35(2)3)32-66-71(61,62)70-72(63,64)67-33-39-44(57)45(58)46(69-39)52-30-29-41(50)51-48(52)60/h8-9,11-12,15,18,21,26,29-30,35-40,44-46,53,57-58H,4-7,10,13-14,16-17,19-20,22-25,27-28,31-34,49H2,1-3H3,(H,54,55)(H,61,62)(H,63,64)(H2,50,51,60)/b9-8-,12-11-,18-15+,26-21+/t36-,37+,38+,39-,40-,44-,45-,46-/m1/s1

> <INCHI_KEY>
NXCPFXXGWCQVCX-HGPJSFBGSA-N

> <FORMULA>
C48H80N4O18P2S

> <MOLECULAR_WEIGHT>
1095.19

> <EXACT_MASS>
1094.466356922

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
114.05786770991428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(11-methyldodecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
4.9360279023265825

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8609628221831853

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.0320398292352424

> <JCHEM_PKA_STRONGEST_BASIC>
7.0294226117183065

> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005

> <JCHEM_REFRACTIVITY>
276.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-[(11-methyldodecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0293398 (CDP-DG(LTE4/i-13:0))

HMDB0293398
     RDKit          3D
CDP-DG(LTE4/i-13:0)
153154  0  0  0  0  0  0  0  0999 V2000
    1.2251   11.7419    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   10.3774    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8831    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    8.5283    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    8.0259    2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    6.7189    3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    5.6293    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    5.5451    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    5.0228    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.9077    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    3.1217   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    1.9904   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    1.2195   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.0864   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -0.6578   -2.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3090   -1.2071   -4.1368 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.2829   -4.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.7614   -4.6121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5204   -4.3459   -5.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -4.5112   -5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -5.6238   -5.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -3.9691   -4.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -4.4623   -5.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -3.4180   -4.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9076   -5.6915   -1.0739 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3089   -7.1676   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2950   -5.6102   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -5.4451    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -5.3921    1.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5090   -5.2286    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -6.0313    2.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9705   -6.1131    4.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -5.1935    4.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -5.2155    5.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -6.1650    6.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -6.2575    8.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -7.0744    6.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -7.0228    5.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -7.8878    4.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -7.3284    2.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -8.3361    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -6.7654    0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9425   -6.6357    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -2.1994   -5.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -0.9928   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -1.0839   -3.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.2334   -5.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    1.4692   -4.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8717   -3.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    3.1494   -3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    3.6262   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    3.9462   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    4.4607   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    3.4956    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    4.1095    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    3.1649    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    3.8104    4.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.8965    3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.6044   -1.4023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8870   -0.8491   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.1001   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -2.9606   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -4.1726   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -5.2043   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -5.1278   -1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -6.2756   -1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   11.9822    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   12.5503    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   11.7641    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   10.4557    3.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    9.6439    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    9.8386    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   10.6300    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    8.6722    4.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    7.7945    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    8.7600    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    8.0975    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    6.6342    4.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    4.6779    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    4.9722    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    6.5593    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    5.6097    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    3.6192   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    3.4023   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    1.6612   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4065   -0.3215   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2738   -2.1993   -6.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6402    5.0682    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    4.2859    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    2.9485    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    3.4717    4.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    4.9192    4.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    3.5200    5.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.3281    3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.2239    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1675    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -2.4255   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.2541   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -2.5152   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.1501   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -3.1710    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.3450    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -4.6459    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -3.9111   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -6.8009   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 26 27  1  0
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 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
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 38 47  1  0
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 49 50  1  0
 24 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 15 66  1  0
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 49 36  1  0
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  1 74  1  0
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 23101  1  0
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 68148  1  0
 69149  1  0
 69150  1  0
 70151  1  0
 70152  1  0
 73153  1  0
M  END
Download

PDB for HMDB0293398 (CDP-DG(LTE4/i-13:0))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0      -3.009  -3.546   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.750  -2.027   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.935  -1.044   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.677   0.474   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.862   1.457   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.233   1.009   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.047   0.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.306  -1.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.974   2.527   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.050   3.628   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.335   4.992   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.018   6.373   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.164   7.654   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -2.847   9.034   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -1.467   9.718   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.227   8.351   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.530  10.415   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -2.676  11.696   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -1.395  10.843   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.958  12.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.823  12.978   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.506  14.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.652  15.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.335  17.020   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.481  18.302   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.164  19.682   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.701  19.781   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.310  20.964   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.227  20.865   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.993  22.344   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -1.139  23.626   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      -1.823  25.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.969  26.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.652  27.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.798  28.949   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.481  30.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.627  31.611   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.310  32.991   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.847  33.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.530  34.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.067  34.569   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.921  33.287   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.458  33.386   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.311  32.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.848  32.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.702  30.921   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.359  25.104   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.042  26.485   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.213  23.823   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.750  23.921   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.604  22.640   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.141  22.738   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.994  21.457   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.824  24.119   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.115  15.541   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.739  16.823   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.056  18.203   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.276  16.724   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.130  18.006   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.666  17.907   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.520  19.189   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.057  19.091   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.911  20.372   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.448  20.274   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.301  21.555   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.838  21.457   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.692  22.738   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.009  24.119   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.229  22.640   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.817   4.734   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.285   5.810   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.594   3.210   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.770   2.495   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   72                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   70                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   55                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   32   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   23   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   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                                                            
CONECT   70   11   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    9   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END
Download

3D PDB for HMDB0293398 (CDP-DG(LTE4/i-13:0))

COMPND    HMDB0293398
HETATM    1  C1  UNL     1       1.225  11.742   2.228  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.456  10.377   2.861  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.829   9.883   2.448  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.078   8.528   3.075  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.483   8.026   2.656  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.693   6.719   3.272  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.910   5.629   2.584  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.978   5.545   1.104  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.318   5.023   0.701  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.461   3.908   0.021  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.335   3.122  -0.378  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.572   1.990  -1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.406   1.219  -1.454  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.467   0.086  -2.121  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.175  -0.658  -2.492  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.309  -1.207  -4.137  1.00  0.00           S  
HETATM   17  C16 UNL     1       2.157  -2.283  -4.883  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.312  -3.761  -4.612  1.00  0.00           C  
HETATM   19  N1  UNL     1       3.520  -4.346  -5.106  1.00  0.00           N  
HETATM   20  C18 UNL     1       1.110  -4.511  -5.066  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.131  -5.624  -5.645  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.149  -3.969  -4.853  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.394  -4.462  -5.177  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.403  -3.418  -4.742  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.800  -3.951  -4.676  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.724  -5.183  -3.978  1.00  0.00           O  
HETATM   27  P1  UNL     1      -5.277  -5.843  -3.807  1.00  0.00           P  
HETATM   28  O4  UNL     1      -5.125  -7.293  -3.427  1.00  0.00           O  
HETATM   29  O5  UNL     1      -6.085  -5.732  -5.285  1.00  0.00           O  
HETATM   30  O6  UNL     1      -6.147  -5.030  -2.604  1.00  0.00           O  
HETATM   31  P2  UNL     1      -5.908  -5.691  -1.074  1.00  0.00           P  
HETATM   32  O7  UNL     1      -6.309  -7.168  -1.046  1.00  0.00           O  
HETATM   33  O8  UNL     1      -6.829  -4.917   0.095  1.00  0.00           O  
HETATM   34  O9  UNL     1      -4.295  -5.610  -0.578  1.00  0.00           O  
HETATM   35  C22 UNL     1      -4.196  -5.445   0.822  1.00  0.00           C  
HETATM   36  C23 UNL     1      -2.706  -5.392   1.149  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.509  -5.229   2.522  1.00  0.00           O  
HETATM   38  C24 UNL     1      -1.416  -6.031   2.792  1.00  0.00           C  
HETATM   39  N2  UNL     1      -0.970  -6.113   4.120  1.00  0.00           N  
HETATM   40  C25 UNL     1      -0.063  -5.194   4.553  1.00  0.00           C  
HETATM   41  C26 UNL     1       0.420  -5.215   5.845  1.00  0.00           C  
HETATM   42  C27 UNL     1       0.008  -6.165   6.751  1.00  0.00           C  
HETATM   43  N3  UNL     1       0.452  -6.257   8.094  1.00  0.00           N  
HETATM   44  N4  UNL     1      -0.899  -7.074   6.298  1.00  0.00           N  
HETATM   45  C28 UNL     1      -1.345  -7.023   5.042  1.00  0.00           C  
HETATM   46  O11 UNL     1      -2.174  -7.888   4.699  1.00  0.00           O  
HETATM   47  C29 UNL     1      -1.898  -7.328   2.180  1.00  0.00           C  
HETATM   48  O12 UNL     1      -0.988  -8.336   2.210  1.00  0.00           O  
HETATM   49  C30 UNL     1      -2.153  -6.765   0.767  1.00  0.00           C  
HETATM   50  O13 UNL     1      -0.943  -6.636   0.130  1.00  0.00           O  
HETATM   51  O14 UNL     1      -2.236  -2.199  -5.392  1.00  0.00           O  
HETATM   52  C31 UNL     1      -1.887  -0.993  -4.760  1.00  0.00           C  
HETATM   53  O15 UNL     1      -1.739  -1.084  -3.498  1.00  0.00           O  
HETATM   54  C32 UNL     1      -1.726   0.233  -5.538  1.00  0.00           C  
HETATM   55  C33 UNL     1      -2.323   1.469  -4.953  1.00  0.00           C  
HETATM   56  C34 UNL     1      -1.821   1.872  -3.599  1.00  0.00           C  
HETATM   57  C35 UNL     1      -2.546   3.149  -3.152  1.00  0.00           C  
HETATM   58  C36 UNL     1      -2.153   3.626  -1.794  1.00  0.00           C  
HETATM   59  C37 UNL     1      -0.704   3.946  -1.708  1.00  0.00           C  
HETATM   60  C38 UNL     1      -0.304   4.461  -0.334  1.00  0.00           C  
HETATM   61  C39 UNL     1      -0.583   3.496   0.765  1.00  0.00           C  
HETATM   62  C40 UNL     1      -0.136   4.110   2.083  1.00  0.00           C  
HETATM   63  C41 UNL     1      -0.408   3.165   3.244  1.00  0.00           C  
HETATM   64  C42 UNL     1       0.046   3.810   4.523  1.00  0.00           C  
HETATM   65  C43 UNL     1       0.396   1.897   3.031  1.00  0.00           C  
HETATM   66  C44 UNL     1       2.911  -1.604  -1.402  1.00  0.00           C  
HETATM   67  O16 UNL     1       2.887  -0.849  -0.147  1.00  0.00           O  
HETATM   68  C45 UNL     1       1.444  -2.100  -1.378  1.00  0.00           C  
HETATM   69  C46 UNL     1       1.284  -2.961  -0.164  1.00  0.00           C  
HETATM   70  C47 UNL     1       2.107  -4.173  -0.118  1.00  0.00           C  
HETATM   71  C48 UNL     1       1.833  -5.204  -1.141  1.00  0.00           C  
HETATM   72  O17 UNL     1       0.834  -5.128  -1.887  1.00  0.00           O  
HETATM   73  O18 UNL     1       2.692  -6.276  -1.282  1.00  0.00           O  
HETATM   74  H1  UNL     1       2.045  11.982   1.503  1.00  0.00           H  
HETATM   75  H2  UNL     1       1.296  12.550   3.008  1.00  0.00           H  
HETATM   76  H3  UNL     1       0.254  11.764   1.723  1.00  0.00           H  
HETATM   77  H4  UNL     1       1.419  10.456   3.967  1.00  0.00           H  
HETATM   78  H5  UNL     1       0.679   9.644   2.513  1.00  0.00           H  
HETATM   79  H6  UNL     1       2.863   9.839   1.355  1.00  0.00           H  
HETATM   80  H7  UNL     1       3.555  10.630   2.856  1.00  0.00           H  
HETATM   81  H8  UNL     1       3.084   8.672   4.182  1.00  0.00           H  
HETATM   82  H9  UNL     1       2.319   7.795   2.774  1.00  0.00           H  
HETATM   83  H10 UNL     1       5.241   8.760   3.058  1.00  0.00           H  
HETATM   84  H11 UNL     1       4.533   8.098   1.593  1.00  0.00           H  
HETATM   85  H12 UNL     1       4.663   6.634   4.369  1.00  0.00           H  
HETATM   86  H13 UNL     1       5.060   4.678   3.127  1.00  0.00           H  
HETATM   87  H14 UNL     1       4.127   4.972   0.759  1.00  0.00           H  
HETATM   88  H15 UNL     1       4.888   6.559   0.627  1.00  0.00           H  
HETATM   89  H16 UNL     1       7.204   5.610   0.996  1.00  0.00           H  
HETATM   90  H17 UNL     1       7.494   3.619  -0.219  1.00  0.00           H  
HETATM   91  H18 UNL     1       4.325   3.402  -0.151  1.00  0.00           H  
HETATM   92  H19 UNL     1       6.557   1.661  -1.317  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.384   1.557  -1.203  1.00  0.00           H  
HETATM   94  H21 UNL     1       5.406  -0.321  -2.408  1.00  0.00           H  
HETATM   95  H22 UNL     1       2.385   0.152  -2.437  1.00  0.00           H  
HETATM   96  H23 UNL     1       2.274  -2.199  -6.018  1.00  0.00           H  
HETATM   97  H24 UNL     1       1.088  -1.965  -4.699  1.00  0.00           H  
HETATM   98  H25 UNL     1       2.437  -3.827  -3.484  1.00  0.00           H  
HETATM   99  H26 UNL     1       3.482  -5.363  -4.875  1.00  0.00           H  
HETATM  100  H27 UNL     1       4.339  -3.959  -4.587  1.00  0.00           H  
HETATM  101  H28 UNL     1      -1.628  -5.375  -4.587  1.00  0.00           H  
HETATM  102  H29 UNL     1      -1.533  -4.743  -6.244  1.00  0.00           H  
HETATM  103  H30 UNL     1      -2.138  -3.199  -3.652  1.00  0.00           H  
HETATM  104  H31 UNL     1      -4.500  -3.268  -4.172  1.00  0.00           H  
HETATM  105  H32 UNL     1      -4.219  -4.213  -5.678  1.00  0.00           H  
HETATM  106  H33 UNL     1      -6.407  -4.806  -5.455  1.00  0.00           H  
HETATM  107  H34 UNL     1      -6.977  -3.952  -0.084  1.00  0.00           H  
HETATM  108  H35 UNL     1      -4.636  -6.337   1.312  1.00  0.00           H  
HETATM  109  H36 UNL     1      -4.738  -4.540   1.169  1.00  0.00           H  
HETATM  110  H37 UNL     1      -2.269  -4.575   0.574  1.00  0.00           H  
HETATM  111  H38 UNL     1      -0.606  -5.651   2.092  1.00  0.00           H  
HETATM  112  H39 UNL     1       0.291  -4.426   3.881  1.00  0.00           H  
HETATM  113  H40 UNL     1       1.146  -4.495   6.210  1.00  0.00           H  
HETATM  114  H41 UNL     1       1.437  -6.527   8.306  1.00  0.00           H  
HETATM  115  H42 UNL     1      -0.158  -6.068   8.933  1.00  0.00           H  
HETATM  116  H43 UNL     1      -2.922  -7.596   2.527  1.00  0.00           H  
HETATM  117  H44 UNL     1      -1.406  -9.203   2.107  1.00  0.00           H  
HETATM  118  H45 UNL     1      -2.895  -7.385   0.224  1.00  0.00           H  
HETATM  119  H46 UNL     1      -0.660  -7.428  -0.371  1.00  0.00           H  
HETATM  120  H47 UNL     1      -0.632   0.474  -5.724  1.00  0.00           H  
HETATM  121  H48 UNL     1      -2.131   0.062  -6.563  1.00  0.00           H  
HETATM  122  H49 UNL     1      -2.017   2.326  -5.641  1.00  0.00           H  
HETATM  123  H50 UNL     1      -3.439   1.437  -4.941  1.00  0.00           H  
HETATM  124  H51 UNL     1      -0.732   2.126  -3.620  1.00  0.00           H  
HETATM  125  H52 UNL     1      -1.949   1.103  -2.819  1.00  0.00           H  
HETATM  126  H53 UNL     1      -2.347   3.930  -3.921  1.00  0.00           H  
HETATM  127  H54 UNL     1      -3.646   2.902  -3.190  1.00  0.00           H  
HETATM  128  H55 UNL     1      -2.796   4.509  -1.568  1.00  0.00           H  
HETATM  129  H56 UNL     1      -2.475   2.841  -1.067  1.00  0.00           H  
HETATM  130  H57 UNL     1      -0.496   4.785  -2.428  1.00  0.00           H  
HETATM  131  H58 UNL     1      -0.090   3.086  -1.991  1.00  0.00           H  
HETATM  132  H59 UNL     1      -0.860   5.410  -0.094  1.00  0.00           H  
HETATM  133  H60 UNL     1       0.765   4.714  -0.361  1.00  0.00           H  
HETATM  134  H61 UNL     1      -1.662   3.280   0.846  1.00  0.00           H  
HETATM  135  H62 UNL     1      -0.056   2.531   0.654  1.00  0.00           H  
HETATM  136  H63 UNL     1      -0.640   5.068   2.295  1.00  0.00           H  
HETATM  137  H64 UNL     1       0.967   4.286   2.076  1.00  0.00           H  
HETATM  138  H65 UNL     1      -1.499   2.948   3.262  1.00  0.00           H  
HETATM  139  H66 UNL     1       1.100   3.472   4.722  1.00  0.00           H  
HETATM  140  H67 UNL     1       0.111   4.919   4.357  1.00  0.00           H  
HETATM  141  H68 UNL     1      -0.628   3.520   5.330  1.00  0.00           H  
HETATM  142  H69 UNL     1       0.421   1.328   3.997  1.00  0.00           H  
HETATM  143  H70 UNL     1      -0.094   1.224   2.276  1.00  0.00           H  
HETATM  144  H71 UNL     1       1.408   2.167   2.702  1.00  0.00           H  
HETATM  145  H72 UNL     1       3.567  -2.426  -1.242  1.00  0.00           H  
HETATM  146  H73 UNL     1       2.095  -0.254  -0.202  1.00  0.00           H  
HETATM  147  H74 UNL     1       1.101  -2.515  -2.304  1.00  0.00           H  
HETATM  148  H75 UNL     1       0.828  -1.150  -1.239  1.00  0.00           H  
HETATM  149  H76 UNL     1       0.185  -3.171   0.035  1.00  0.00           H  
HETATM  150  H77 UNL     1       1.544  -2.345   0.772  1.00  0.00           H  
HETATM  151  H78 UNL     1       1.930  -4.646   0.925  1.00  0.00           H  
HETATM  152  H79 UNL     1       3.193  -3.911  -0.034  1.00  0.00           H  
HETATM  153  H80 UNL     1       3.047  -6.801  -0.493  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   12   91
CONECT   12   13   92
CONECT   13   14   14   93
CONECT   14   15   94
CONECT   15   16   66   95
CONECT   16   17
CONECT   17   18   96   97
CONECT   18   19   20   98
CONECT   19   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  101  102
CONECT   24   25   51  103
CONECT   25   26  104  105
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  106
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  107
CONECT   34   35
CONECT   35   36  108  109
CONECT   36   37   49  110
CONECT   37   38
CONECT   38   39   47  111
CONECT   39   40   45
CONECT   40   41   41  112
CONECT   41   42  113
CONECT   42   43   44   44
CONECT   43  114  115
CONECT   44   45
CONECT   45   46   46
CONECT   47   48   49  116
CONECT   48  117
CONECT   49   50  118
CONECT   50  119
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  120  121
CONECT   55   56  122  123
CONECT   56   57  124  125
CONECT   57   58  126  127
CONECT   58   59  128  129
CONECT   59   60  130  131
CONECT   60   61  132  133
CONECT   61   62  134  135
CONECT   62   63  136  137
CONECT   63   64   65  138
CONECT   64  139  140  141
CONECT   65  142  143  144
CONECT   66   67   68  145
CONECT   67  146
CONECT   68   69  147  148
CONECT   69   70  149  150
CONECT   70   71  151  152
CONECT   71   72   72   73
CONECT   73  153
END
Download

SMILES for HMDB0293398 (CDP-DG(LTE4/i-13:0))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
Download

INCHI for HMDB0293398 (CDP-DG(LTE4/i-13:0))

InChI=1S/C48H80N4O18P2S/c1-4-5-6-7-8-9-10-11-12-15-18-21-26-40(38(53)25-23-27-42(54)55)73-34-37(49)47(59)65-31-36(68-43(56)28-22-19-16-13-14-17-20-24-35(2)3)32-66-71(61,62)70-72(63,64)67-33-39-44(57)45(58)46(69-39)52-30-29-41(50)51-48(52)60/h8-9,11-12,15,18,21,26,29-30,35-40,44-46,53,57-58H,4-7,10,13-14,16-17,19-20,22-25,27-28,31-34,49H2,1-3H3,(H,54,55)(H,61,62)(H,63,64)(H2,50,51,60)/b9-8-,12-11-,18-15+,26-21+/t36-,37+,38+,39-,40-,44-,45-,46-/m1/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-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(11-methyldodecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(11-methyldodecanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(11-methyldodecanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC48H80N4O18P2S
Average Molecular Weight1095.19
Monoisotopic Molecular Weight1094.466356922
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-[(11-methyldodecanoyl)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-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-[(11-methyldodecanoyl)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)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C48H80N4O18P2S/c1-4-5-6-7-8-9-10-11-12-15-18-21-26-40(38(53)25-23-27-42(54)55)73-34-37(49)47(59)65-31-36(68-43(56)28-22-19-16-13-14-17-20-24-35(2)3)32-66-71(61,62)70-72(63,64)67-33-39-44(57)45(58)46(69-39)52-30-29-41(50)51-48(52)60/h8-9,11-12,15,18,21,26,29-30,35-40,44-46,53,57-58H,4-7,10,13-14,16-17,19-20,22-25,27-28,31-34,49H2,1-3H3,(H,54,55)(H,61,62)(H,63,64)(H2,50,51,60)/b9-8-,12-11-,18-15+,26-21+/t36-,37+,38+,39-,40-,44-,45-,46-/m1/s1
InChI KeyNXCPFXXGWCQVCX-HGPJSFBGSA-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
logP2.61ALOGPS
logP4.94ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-0.032ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area346.82 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity276.89 m³·mol⁻¹ChemAxon
Polarizability114.06 ųChemAxon
Number of Rings2ChemAxon
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]+324.39632859911
AllCCS[M+H-H2O]+324.87932859911
AllCCS[M+Na]+323.77132859911
AllCCS[M+NH4]+323.91532859911
AllCCS[M-H]-293.26632859911
AllCCS[M+Na-2H]-299.9732859911
AllCCS[M+HCOO]-307.2332859911
DeepCCS[M+H]+305.76430932474
DeepCCS[M-H]-304.04130932474
DeepCCS[M-2H]-338.38230932474
DeepCCS[M+Na]+312.13630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 10V, Negative-QTOFsplash10-0006-9000000001-2684bef365d054edc9ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 20V, Negative-QTOFsplash10-003r-8119100102-8446b1c5b739bf47d27a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 40V, Negative-QTOFsplash10-0059-9206505120-48b13a95ab19b0df21892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 10V, Positive-QTOFsplash10-002v-9500000000-0dae5a755c05b1e72d8b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 20V, Positive-QTOFsplash10-0aou-5900000000-b18328961989326cc0272021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(LTE4/i-13:0) 40V, Positive-QTOFsplash10-0apl-2901000000-5e31591750a6d866925d2021-10-21Wishart 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 ]