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Showing metabocard for CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) (HMDB0292699)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 09:15:13 UTC
Update Date2022-11-30 20:08:14 UTC
HMDB IDHMDB0292699
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
DescriptionCDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-1 position and one chain of 12-hydroxyleicosapentaenoyl 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 HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
  Mrv1652309172111152D          

 76 77  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

HMDB0292699
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
154155  0  0  0  0  0  0  0  0999 V2000
    6.8007    1.9216    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251    2.6400    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    3.7536    3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    3.8760    4.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.8947    5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.1847    5.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    2.2101    5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.9776    4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.9623    4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    3.9308    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.9057    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4812    3.8833    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1438    2.0445    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322    2.1029    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2655    2.0868    3.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    1.0546    3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1212   -3.1472    4.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.9418    5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -2.5304    4.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -3.5744    4.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -3.4256    2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -2.1328    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
  Mrv1652309172111152D          

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M  END
> <DATABASE_ID>
HMDB0292699

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(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)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C54H79N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-49(59)68-42-46(71-50(60)39-35-31-27-24-23-25-29-33-37-45(58)36-32-28-10-8-6-4-2)43-69-74(64,65)73-75(66,67)70-44-47-51(61)52(62)53(72-47)57-41-40-48(55)56-54(57)63/h5-8,11-12,14-15,17-18,20-21,24-30,32-33,37,40-41,45-47,51-53,58,61-62H,3-4,9-10,13,16,19,22-23,31,34-36,38-39,42-44H2,1-2H3,(H,64,65)(H,66,67)(H2,55,56,63)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,27-24-,29-25-,30-26-,32-28-,37-33+/t45?,46-,47-,51-,52-,53-/m1/s1

> <INCHI_KEY>
LDRKYCQQPAOTHG-SOIXPGJWSA-N

> <FORMULA>
C54H79N3O16P2

> <MOLECULAR_WEIGHT>
1088.179

> <EXACT_MASS>
1087.493557472

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
111.65671362149965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
8.790487138333333

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716312742170897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8633081426415457

> <JCHEM_PKA_STRONGEST_BASIC>
-0.020776691609231568

> <JCHEM_POLAR_SURFACE_AREA>
283.50000000000006

> <JCHEM_REFRACTIVITY>
300.0185999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

HMDB0292699
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12))
154155  0  0  0  0  0  0  0  0999 V2000
    6.8007    1.9216    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251    2.6400    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    3.7536    3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    3.8760    4.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.8947    5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.1847    5.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    2.2101    5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.9776    4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.9623    4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5701    2.8426   -8.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0525   -2.9418    5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7952   -3.5744    4.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -3.4256    2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -2.1328    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -2.3128    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -2.0988   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.6709   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -1.4567   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -1.0147   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -0.6544   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -2.1854   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.6581   -4.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8780   -4.9366   -3.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -6.1026   -3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -7.2904   -4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -7.5967   -3.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -8.1046   -4.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4030   -3.2582   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.3020   -6.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.1112   -6.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    0.2894   -7.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    3.1595   -8.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.6030   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    4.2484   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    7.5070   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    6.4473   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    3.4459   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.3871   -8.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.1997   -5.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.3007   -7.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -3.9890    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.4581    5.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -2.2209    6.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -3.9177    6.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -2.5514    5.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.5130    4.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -4.5905    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -4.2717    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.3260    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.7884    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.6339    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.2383   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -1.4954   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -1.6178   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.1550   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -0.2830   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -2.9280   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.8168   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -1.9058   -5.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -4.0936   -5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -5.1172   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -4.6271   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -5.9371   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -8.1239   -4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -8.3954   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -6.7172   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -9.0090   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -7.3522   -5.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -8.3896   -4.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
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 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 40 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 26 53  1  0
 53 54  1  0
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 56 57  1  0
 57 58  1  0
 58 59  1  0
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 60 61  1  0
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 72148  1  0
 73149  1  0
 74150  1  0
 74151  1  0
 75152  1  0
 75153  1  0
 75154  1  0
M  END
Download

PDB for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.112  -2.009   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.770  -1.994   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.894   1.462   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.559   0.694   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.225   1.462   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       0.890   0.694   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -0.456   1.444   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.290   2.790   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.251   2.763   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.997   2.801   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.456   2.801   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.394  -0.846   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      14.067   3.776   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.394   0.692   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.729   1.463   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.729   3.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.394   3.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.059   3.005   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.059   1.463   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       7.473   1.619   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.720   0.712   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.244  -0.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.702  -0.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.225   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.962   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.168   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -22.374   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -23.707   1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -25.040   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -26.580   0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.913   1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -29.246   0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -30.786   0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -32.119   1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -33.452   0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -34.992   0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -36.325   1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -37.658   0.665   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.551  -1.383   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.551  -2.823   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.884  -0.612   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.217  -1.383   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.550  -0.612   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.883  -1.383   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.423  -1.383   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.756  -0.612   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -16.089  -1.383   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -17.629  -1.383   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -18.962  -0.612   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -20.295  -1.383   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -21.628  -0.612   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -21.628   0.828   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -22.961  -1.383   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -24.294  -0.612   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -25.834  -0.612   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -27.167  -1.383   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -28.500  -0.612   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -30.040  -0.612   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -31.373  -1.383   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -32.706  -0.612   0.000  0.00  0.00           C+0
CONECT    1   32    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3   14                                                       
CONECT    5    3                                                            
CONECT    6    3   55                                                       
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   31                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13    4                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   21                                                            
CONECT   20   23                                                            
CONECT   21   22   19   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   20                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   28                                                  
CONECT   27   28   31                                                       
CONECT   28   27   29   26                                                  
CONECT   29   28   30    7                                                  
CONECT   30   29   31    8                                                  
CONECT   31   27   30    9                                                  
CONECT   32    1   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   47                                                       
CONECT   47   46   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                                                            
CONECT   55    6   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END
Download

3D PDB for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

COMPND    HMDB0292699
HETATM    1  C1  UNL     1       6.801   1.922   1.882  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.125   2.640   3.187  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.227   3.754   3.453  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.432   3.876   4.505  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.344   2.895   5.563  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.143   2.185   5.892  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.012   2.210   5.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.654   2.978   4.085  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.626   3.962   4.385  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.464   3.931   3.797  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.126   2.906   2.815  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.099   3.584   1.515  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.229   3.523   0.900  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.446   2.782   1.402  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.481   3.883   1.458  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.585   3.888   0.769  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.931   2.811  -0.131  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.144   2.045   0.057  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.032   2.103   0.987  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.067   2.961   2.147  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.265   2.087   3.379  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.322   1.055   3.649  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.489   0.342   4.722  1.00  0.00           O  
HETATM   24  O2  UNL     1      -5.203   0.720   2.851  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.467  -0.365   3.366  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.258  -0.776   2.557  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.582  -1.033   1.131  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.440  -1.423   0.440  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.805  -1.733  -1.197  1.00  0.00           P  
HETATM   30  O4  UNL     1      -4.212  -1.201  -1.445  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.852  -3.384  -1.472  1.00  0.00           O  
HETATM   32  O6  UNL     1      -1.685  -0.916  -2.134  1.00  0.00           O  
HETATM   33  P2  UNL     1      -1.641  -1.503  -3.722  1.00  0.00           P  
HETATM   34  O7  UNL     1      -2.920  -2.212  -4.089  1.00  0.00           O  
HETATM   35  O8  UNL     1      -0.384  -2.642  -3.858  1.00  0.00           O  
HETATM   36  O9  UNL     1      -1.365  -0.184  -4.744  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.345  -0.589  -6.075  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.085   0.636  -6.930  1.00  0.00           C  
HETATM   39  O10 UNL     1      -2.046   1.601  -6.779  1.00  0.00           O  
HETATM   40  C28 UNL     1      -1.482   2.822  -7.102  1.00  0.00           C  
HETATM   41  N1  UNL     1      -1.952   3.824  -6.167  1.00  0.00           N  
HETATM   42  C29 UNL     1      -1.912   3.552  -4.867  1.00  0.00           C  
HETATM   43  C30 UNL     1      -2.345   4.451  -3.898  1.00  0.00           C  
HETATM   44  C31 UNL     1      -2.829   5.663  -4.323  1.00  0.00           C  
HETATM   45  N2  UNL     1      -3.288   6.632  -3.393  1.00  0.00           N  
HETATM   46  N3  UNL     1      -2.866   5.930  -5.623  1.00  0.00           N  
HETATM   47  C32 UNL     1      -2.433   5.022  -6.539  1.00  0.00           C  
HETATM   48  O11 UNL     1      -2.477   5.296  -7.763  1.00  0.00           O  
HETATM   49  C33 UNL     1      -0.006   2.715  -6.995  1.00  0.00           C  
HETATM   50  O12 UNL     1       0.570   2.843  -8.274  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.228   1.289  -6.561  1.00  0.00           C  
HETATM   52  O13 UNL     1       1.289   0.704  -7.276  1.00  0.00           O  
HETATM   53  O14 UNL     1      -2.736  -1.897   3.252  1.00  0.00           O  
HETATM   54  C35 UNL     1      -1.544  -1.883   3.979  1.00  0.00           C  
HETATM   55  O15 UNL     1      -0.893  -0.838   4.016  1.00  0.00           O  
HETATM   56  C36 UNL     1      -1.121  -3.147   4.691  1.00  0.00           C  
HETATM   57  C37 UNL     1       0.052  -2.942   5.579  1.00  0.00           C  
HETATM   58  C38 UNL     1       1.338  -2.530   4.950  1.00  0.00           C  
HETATM   59  C39 UNL     1       1.795  -3.574   4.003  1.00  0.00           C  
HETATM   60  C40 UNL     1       2.037  -3.426   2.735  1.00  0.00           C  
HETATM   61  C41 UNL     1       1.877  -2.133   2.051  1.00  0.00           C  
HETATM   62  C42 UNL     1       0.897  -2.313   0.955  1.00  0.00           C  
HETATM   63  C43 UNL     1       1.204  -2.099  -0.293  1.00  0.00           C  
HETATM   64  C44 UNL     1       2.530  -1.671  -0.681  1.00  0.00           C  
HETATM   65  C45 UNL     1       2.817  -1.457  -1.981  1.00  0.00           C  
HETATM   66  C46 UNL     1       4.187  -1.015  -2.382  1.00  0.00           C  
HETATM   67  O16 UNL     1       4.877  -0.654  -1.238  1.00  0.00           O  
HETATM   68  C47 UNL     1       4.930  -2.185  -3.044  1.00  0.00           C  
HETATM   69  C48 UNL     1       4.247  -2.658  -4.236  1.00  0.00           C  
HETATM   70  C49 UNL     1       3.791  -3.851  -4.403  1.00  0.00           C  
HETATM   71  C50 UNL     1       3.878  -4.937  -3.432  1.00  0.00           C  
HETATM   72  C51 UNL     1       4.605  -6.103  -3.958  1.00  0.00           C  
HETATM   73  C52 UNL     1       4.079  -7.290  -4.086  1.00  0.00           C  
HETATM   74  C53 UNL     1       2.692  -7.597  -3.719  1.00  0.00           C  
HETATM   75  C54 UNL     1       1.988  -8.105  -4.977  1.00  0.00           C  
HETATM   76  H1  UNL     1       5.704   1.834   1.736  1.00  0.00           H  
HETATM   77  H2  UNL     1       7.228   0.900   1.852  1.00  0.00           H  
HETATM   78  H3  UNL     1       7.209   2.473   1.014  1.00  0.00           H  
HETATM   79  H4  UNL     1       8.149   3.113   3.002  1.00  0.00           H  
HETATM   80  H5  UNL     1       7.282   1.932   3.999  1.00  0.00           H  
HETATM   81  H6  UNL     1       6.162   4.614   2.732  1.00  0.00           H  
HETATM   82  H7  UNL     1       4.814   4.810   4.600  1.00  0.00           H  
HETATM   83  H8  UNL     1       5.620   3.514   6.528  1.00  0.00           H  
HETATM   84  H9  UNL     1       6.241   2.180   5.555  1.00  0.00           H  
HETATM   85  H10 UNL     1       4.212   1.512   6.802  1.00  0.00           H  
HETATM   86  H11 UNL     1       2.188   1.583   5.729  1.00  0.00           H  
HETATM   87  H12 UNL     1       3.506   3.341   3.531  1.00  0.00           H  
HETATM   88  H13 UNL     1       2.188   2.146   3.417  1.00  0.00           H  
HETATM   89  H14 UNL     1       1.813   4.760   5.124  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.334   4.675   4.007  1.00  0.00           H  
HETATM   91  H16 UNL     1       0.732   2.016   2.715  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.871   2.489   3.202  1.00  0.00           H  
HETATM   93  H18 UNL     1       0.717   4.166   1.046  1.00  0.00           H  
HETATM   94  H19 UNL     1      -1.324   4.050  -0.071  1.00  0.00           H  
HETATM   95  H20 UNL     1      -2.629   1.997   0.693  1.00  0.00           H  
HETATM   96  H21 UNL     1      -2.387   2.428   2.422  1.00  0.00           H  
HETATM   97  H22 UNL     1      -3.233   4.704   2.142  1.00  0.00           H  
HETATM   98  H23 UNL     1      -5.219   4.807   0.879  1.00  0.00           H  
HETATM   99  H24 UNL     1      -4.065   2.120  -0.375  1.00  0.00           H  
HETATM  100  H25 UNL     1      -4.990   3.352  -1.181  1.00  0.00           H  
HETATM  101  H26 UNL     1      -6.359   1.253  -0.754  1.00  0.00           H  
HETATM  102  H27 UNL     1      -7.936   1.394   0.923  1.00  0.00           H  
HETATM  103  H28 UNL     1      -8.017   3.600   2.093  1.00  0.00           H  
HETATM  104  H29 UNL     1      -6.273   3.667   2.340  1.00  0.00           H  
HETATM  105  H30 UNL     1      -8.293   1.615   3.316  1.00  0.00           H  
HETATM  106  H31 UNL     1      -7.368   2.783   4.255  1.00  0.00           H  
HETATM  107  H32 UNL     1      -4.150  -0.048   4.402  1.00  0.00           H  
HETATM  108  H33 UNL     1      -5.180  -1.198   3.523  1.00  0.00           H  
HETATM  109  H34 UNL     1      -2.559   0.099   2.622  1.00  0.00           H  
HETATM  110  H35 UNL     1      -4.088  -0.170   0.654  1.00  0.00           H  
HETATM  111  H36 UNL     1      -4.310  -1.875   1.064  1.00  0.00           H  
HETATM  112  H37 UNL     1      -2.934  -3.936  -0.642  1.00  0.00           H  
HETATM  113  H38 UNL     1      -0.403  -3.258  -3.094  1.00  0.00           H  
HETATM  114  H39 UNL     1      -0.507  -1.302  -6.204  1.00  0.00           H  
HETATM  115  H40 UNL     1      -2.269  -1.111  -6.381  1.00  0.00           H  
HETATM  116  H41 UNL     1      -0.981   0.289  -7.978  1.00  0.00           H  
HETATM  117  H42 UNL     1      -1.768   3.159  -8.124  1.00  0.00           H  
HETATM  118  H43 UNL     1      -1.537   2.603  -4.516  1.00  0.00           H  
HETATM  119  H44 UNL     1      -2.321   4.248  -2.842  1.00  0.00           H  
HETATM  120  H45 UNL     1      -2.757   7.507  -3.160  1.00  0.00           H  
HETATM  121  H46 UNL     1      -4.198   6.447  -2.929  1.00  0.00           H  
HETATM  122  H47 UNL     1       0.440   3.446  -6.289  1.00  0.00           H  
HETATM  123  H48 UNL     1      -0.005   2.387  -8.937  1.00  0.00           H  
HETATM  124  H49 UNL     1       0.439   1.200  -5.474  1.00  0.00           H  
HETATM  125  H50 UNL     1       2.070   1.301  -7.148  1.00  0.00           H  
HETATM  126  H51 UNL     1      -0.984  -3.989   3.976  1.00  0.00           H  
HETATM  127  H52 UNL     1      -1.972  -3.458   5.333  1.00  0.00           H  
HETATM  128  H53 UNL     1      -0.194  -2.221   6.428  1.00  0.00           H  
HETATM  129  H54 UNL     1       0.204  -3.918   6.123  1.00  0.00           H  
HETATM  130  H55 UNL     1       2.133  -2.551   5.776  1.00  0.00           H  
HETATM  131  H56 UNL     1       1.306  -1.513   4.574  1.00  0.00           H  
HETATM  132  H57 UNL     1       1.943  -4.591   4.436  1.00  0.00           H  
HETATM  133  H58 UNL     1       2.369  -4.272   2.144  1.00  0.00           H  
HETATM  134  H59 UNL     1       1.451  -1.326   2.694  1.00  0.00           H  
HETATM  135  H60 UNL     1       2.863  -1.788   1.740  1.00  0.00           H  
HETATM  136  H61 UNL     1      -0.106  -2.634   1.203  1.00  0.00           H  
HETATM  137  H62 UNL     1       0.463  -2.238  -1.104  1.00  0.00           H  
HETATM  138  H63 UNL     1       3.350  -1.495  -0.027  1.00  0.00           H  
HETATM  139  H64 UNL     1       2.027  -1.618  -2.688  1.00  0.00           H  
HETATM  140  H65 UNL     1       4.103  -0.155  -3.055  1.00  0.00           H  
HETATM  141  H66 UNL     1       5.760  -0.283  -1.497  1.00  0.00           H  
HETATM  142  H67 UNL     1       5.043  -2.928  -2.268  1.00  0.00           H  
HETATM  143  H68 UNL     1       5.977  -1.817  -3.274  1.00  0.00           H  
HETATM  144  H69 UNL     1       4.122  -1.906  -5.055  1.00  0.00           H  
HETATM  145  H70 UNL     1       3.289  -4.094  -5.360  1.00  0.00           H  
HETATM  146  H71 UNL     1       2.885  -5.117  -3.019  1.00  0.00           H  
HETATM  147  H72 UNL     1       4.488  -4.627  -2.520  1.00  0.00           H  
HETATM  148  H73 UNL     1       5.665  -5.937  -4.260  1.00  0.00           H  
HETATM  149  H74 UNL     1       4.718  -8.124  -4.496  1.00  0.00           H  
HETATM  150  H75 UNL     1       2.611  -8.395  -2.938  1.00  0.00           H  
HETATM  151  H76 UNL     1       2.138  -6.717  -3.394  1.00  0.00           H  
HETATM  152  H77 UNL     1       2.561  -9.009  -5.272  1.00  0.00           H  
HETATM  153  H78 UNL     1       2.116  -7.352  -5.779  1.00  0.00           H  
HETATM  154  H79 UNL     1       0.947  -8.390  -4.788  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4    4   81
CONECT    4    5   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   91   92
CONECT   12   13   13   93
CONECT   13   14   94
CONECT   14   15   95   96
CONECT   15   16   16   97
CONECT   16   17   98
CONECT   17   18   99  100
CONECT   18   19   19  101
CONECT   19   20  102
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  107  108
CONECT   26   27   53  109
CONECT   27   28  110  111
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  112
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  113
CONECT   36   37
CONECT   37   38  114  115
CONECT   38   39   51  116
CONECT   39   40
CONECT   40   41   49  117
CONECT   41   42   47
CONECT   42   43   43  118
CONECT   43   44  119
CONECT   44   45   46   46
CONECT   45  120  121
CONECT   46   47
CONECT   47   48   48
CONECT   49   50   51  122
CONECT   50  123
CONECT   51   52  124
CONECT   52  125
CONECT   53   54
CONECT   54   55   55   56
CONECT   56   57  126  127
CONECT   57   58  128  129
CONECT   58   59  130  131
CONECT   59   60   60  132
CONECT   60   61  133
CONECT   61   62  134  135
CONECT   62   63   63  136
CONECT   63   64  137
CONECT   64   65   65  138
CONECT   65   66  139
CONECT   66   67   68  140
CONECT   67  141
CONECT   68   69  142  143
CONECT   69   70   70  144
CONECT   70   71  145
CONECT   71   72  146  147
CONECT   72   73   73  148
CONECT   73   74  149
CONECT   74   75  150  151
CONECT   75  152  153  154
END
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SMILES for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(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)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
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INCHI for HMDB0292699 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)))

InChI=1S/C54H79N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-49(59)68-42-46(71-50(60)39-35-31-27-24-23-25-29-33-37-45(58)36-32-28-10-8-6-4-2)43-69-74(64,65)73-75(66,67)70-44-47-51(61)52(62)53(72-47)57-41-40-48(55)56-54(57)63/h5-8,11-12,14-15,17-18,20-21,24-30,32-33,37,40-41,45-47,51-53,58,61-62H,3-4,9-10,13,16,19,22-23,31,34-36,38-39,42-44H2,1-2H3,(H,64,65)(H,66,67)(H2,55,56,63)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,27-24-,29-25-,30-26-,32-28-,37-33+/t45?,46-,47-,51-,52-,53-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinateGenerator
Chemical FormulaC54H79N3O16P2
Average Molecular Weight1088.179
Monoisotopic Molecular Weight1087.493557472
IUPAC Name{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
Traditional Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(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)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C54H79N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-49(59)68-42-46(71-50(60)39-35-31-27-24-23-25-29-33-37-45(58)36-32-28-10-8-6-4-2)43-69-74(64,65)73-75(66,67)70-44-47-51(61)52(62)53(72-47)57-41-40-48(55)56-54(57)63/h5-8,11-12,14-15,17-18,20-21,24-30,32-33,37,40-41,45-47,51-53,58,61-62H,3-4,9-10,13,16,19,22-23,31,34-36,38-39,42-44H2,1-2H3,(H,64,65)(H,66,67)(H2,55,56,63)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,27-24-,29-25-,30-26-,32-28-,37-33+/t45?,46-,47-,51-,52-,53-/m1/s1
InChI KeyLDRKYCQQPAOTHG-SOIXPGJWSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.3ALOGPS
logP8.79ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-0.021ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area283.5 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity300.02 m³·mol⁻¹ChemAxon
Polarizability111.66 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]+331.72832859911
AllCCS[M+H-H2O]+332.14532859911
AllCCS[M+Na]+331.18232859911
AllCCS[M+NH4]+331.30932859911
AllCCS[M-H]-318.97232859911
AllCCS[M+Na-2H]-325.46532859911
AllCCS[M+HCOO]-332.47732859911
DeepCCS[M+H]+289.99130932474
DeepCCS[M-H]-288.33830932474
DeepCCS[M-2H]-322.37430932474
DeepCCS[M+Na]+296.14830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.36 minutes32390414
Predicted by Siyang on May 30, 202230.735 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5476.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid192.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid306.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid249.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid513.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1589.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid921.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)260.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2983.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1369.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2467.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1073.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid702.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate378.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA198.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 10V, Positive-QTOFsplash10-00di-9100001005-bcb930cf218c8bc68d6f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 20V, Positive-QTOFsplash10-0cg3-9100000008-b5a9b92c2d244d535b5e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 40V, Positive-QTOFsplash10-05ir-0159201000-3c3650ed0971beb29cac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 10V, Negative-QTOFsplash10-00kr-9001000300-e91a84bbdddece692e522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 20V, Negative-QTOFsplash10-004m-9043410620-7e0422505c047c3a7fbf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,10E,14Z,17Z)-OH(12)) 40V, Negative-QTOFsplash10-0apl-5239100320-4ce972aa9020f47b7f772021-10-21Wishart 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 ]