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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 20:37:00 UTC

Update Date

2022-11-30 20:08:56 UTC

HMDB ID

HMDB0294263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Description

CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 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(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)), in particular, consists of one chain of one 19-methyleicosanoyl at the C-1 position and one chain of Lipoxin A5 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309172122372D          

 77 78  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.7835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5359    2.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7942   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 54  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
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 28 26  1  1  0  0  0
 29 30  1  0  0  0  0
 29  7  1  6  0  0  0
 30 31  1  0  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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M  END

HMDB0294263
     RDKit          3D
CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
165166  0  0  0  0  0  0  0  0999 V2000
    5.8416   -1.4138   -9.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.8601  -10.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.7563   -9.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.4959   -9.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.1773   -8.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5292   -9.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9121    0.7237  -10.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.8869   -8.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    2.0200   -7.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.2744   -6.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.3462   -5.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    4.6030   -4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    4.8198   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.7090   -2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.9014   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    5.1540   -1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0145    5.6816   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    4.7819    0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1709    3.9555    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    5.8035    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    6.5420    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    5.6933    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    4.7930    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    4.0687    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    4.5809    2.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    3.6591    3.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3766    2.6591    3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    2.0037    2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    1.0826    2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.8403    3.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.4032    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3615   -0.3859   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.4729   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -2.8241   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.9345   -3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3643   -6.9775   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -7.4386    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -8.8136    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -9.3897    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -8.5694    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -8.4028    3.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -7.5871    4.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -7.3522    4.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151   -8.5832    4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -6.5320    5.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    4.2433    4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    3.1663    5.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    3.7620    6.7620 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6106    4.6676    7.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.5149    7.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    4.6084    6.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    3.5975    5.2615 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.2161    3.5739    5.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    2.0010    5.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    4.0902    3.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    5.2475    3.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    5.7882    2.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.8403    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    5.2707    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5281    4.2233   -0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    3.1600   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    2.1371   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309172122372D          

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  -17.4104   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0294263

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H89N3O18P2/c1-4-5-23-30-42(57)31-25-20-17-18-21-26-32-44(58)45(59)33-28-35-49(61)72-43(38-69-48(60)34-27-22-16-14-12-10-8-6-7-9-11-13-15-19-24-29-41(2)3)39-70-75(65,66)74-76(67,68)71-40-46-50(62)51(63)52(73-46)56-37-36-47(54)55-53(56)64/h5,17-18,20-21,23,25-26,31-32,36-37,41-46,50-52,57-59,62-63H,4,6-16,19,22,24,27-30,33-35,38-40H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b20-17+,21-18-,23-5-,31-25+,32-26-/t42-,43+,44+,45+,46+,50+,51+,52+/m0/s1

> <INCHI_KEY>
LARYLBYXMDHSLV-XRYITJTPSA-N

> <FORMULA>
C53H89N3O18P2

> <MOLECULAR_WEIGHT>
1118.246

> <EXACT_MASS>
1117.561637034

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
121.7575072615734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}({hydroxy[(2R)-3-[(19-methylicosanoyl)oxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
8.054184170666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8633078611801253

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.020797528181176972

> <JCHEM_PKA_STRONGEST_BASIC>
3.2716312620841035

> <JCHEM_POLAR_SURFACE_AREA>
323.9600000000001

> <JCHEM_REFRACTIVITY>
291.54259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(19-methylicosanoyl)oxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0294263
     RDKit          3D
CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
165166  0  0  0  0  0  0  0  0999 V2000
    5.8416   -1.4138   -9.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.8601  -10.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.7563   -9.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.4959   -9.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.1773   -8.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5292   -9.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9121    0.7237  -10.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.8869   -8.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    2.0200   -7.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.2744   -6.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.3462   -5.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    4.6030   -4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    4.8198   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.7090   -2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.9014   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    5.1540   -1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0145    5.6816   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    4.7819    0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1709    3.9555    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    5.8035    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    6.5420    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    5.6933    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    4.7930    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    4.0687    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    4.5809    2.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    3.6591    3.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3766    2.6591    3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    2.0037    2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    1.0826    2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.8403    3.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.4032    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -0.2955    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.0475    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.0925   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -0.3859   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.4729   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -2.8241   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.9345   -3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -5.2504   -2.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -5.6160   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -6.9775   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -7.4386    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -8.8136    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -9.3897    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -8.5694    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -8.4028    3.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -7.5871    4.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -7.3522    4.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151   -8.5832    4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -6.5320    5.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    4.2433    4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    3.1663    5.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    3.7620    6.7620 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6106    4.6676    7.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.5149    7.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    4.6084    6.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    3.5975    5.2615 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.2161    3.5739    5.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    2.0010    5.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    4.0902    3.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    5.2475    3.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    5.7882    2.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.8403    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    5.2707    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5281    4.2233   -0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    3.1600   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    2.1371   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220    2.2302   -2.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.2127   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471    3.2969   -2.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382    4.2573   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    5.2624   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.9526    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    7.1302   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    6.1510    1.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4201    7.5153    1.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -2.3485   -8.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.6727   -8.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -1.5813  -10.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -0.8919  -11.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    0.1908   -9.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -2.7863  -10.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -2.3231   -9.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.2335   -7.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.4968   -8.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.0814   -8.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -0.1730  -10.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    2.7234   -8.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.1201   -6.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    4.1466   -7.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    2.4192   -5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3743    5.8274   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.7076   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    2.9943   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    5.9735   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    5.0937   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    4.0327    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    3.5365    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    5.3534    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5774    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    7.1081   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2127    3.1245    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
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     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -28.418   0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -29.751   1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -31.084   0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -32.417   1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -33.750   0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -33.750   2.205   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.551  -1.383   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.551  -2.823   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.884  -0.612   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.217  -1.383   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.550  -0.612   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.883  -1.383   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -11.883  -2.823   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -13.216  -0.612   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.216   0.828   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -14.549  -1.383   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.089  -1.383   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -17.422  -0.612   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -18.962  -0.612   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -20.295  -1.383   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -21.628  -0.612   0.000  0.00  0.00           C+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     -25.627  -1.383   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -25.627  -2.823   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -26.960  -0.612   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -28.293  -1.383   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -29.833  -1.383   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -31.166  -0.612   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -32.499  -1.383   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   54                                                       
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   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    6   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

COMPND    HMDB0294263
HETATM    1  C1  UNL     1       5.842  -1.414  -9.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.555  -0.860 -10.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.423  -1.756  -9.765  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.291  -1.496  -9.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.037  -0.177  -8.556  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.804   0.529  -9.109  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.912   0.724 -10.480  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.748   1.887  -8.445  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.101   2.020  -7.318  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.011   3.274  -6.593  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.689   3.346  -5.448  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.766   4.603  -4.762  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.399   4.820  -3.621  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.087   3.709  -2.997  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.687   3.901  -1.842  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.743   5.154  -1.069  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.014   5.682  -1.091  1.00  0.00           O  
HETATM   18  C16 UNL     1      -2.253   4.782   0.317  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.171   3.955   0.918  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.714   5.804   1.184  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.510   6.542   0.687  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.639   5.693   0.319  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.195   4.793   1.318  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.182   4.069   0.885  1.00  0.00           O  
HETATM   25  O5  UNL     1       0.859   4.581   2.608  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.444   3.659   3.498  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.377   2.659   3.856  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.062   2.004   2.661  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.110   1.083   2.690  1.00  0.00           C  
HETATM   30  O7  UNL     1      -1.659   0.840   3.781  1.00  0.00           O  
HETATM   31  C24 UNL     1      -1.568   0.403   1.427  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.849  -0.296   1.738  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.458  -1.048   0.530  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.669  -0.093  -0.556  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.362  -0.386  -1.798  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.016  -1.473  -2.715  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.320  -2.824  -2.184  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.961  -3.934  -3.157  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.402  -5.250  -2.604  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.812  -5.616  -1.262  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.364  -6.978  -0.841  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.883  -7.439   0.495  1.00  0.00           C  
HETATM   43  C36 UNL     1      -4.533  -8.814   0.726  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.142  -9.390   2.048  1.00  0.00           C  
HETATM   45  C38 UNL     1      -4.543  -8.569   3.237  1.00  0.00           C  
HETATM   46  C39 UNL     1      -6.062  -8.403   3.292  1.00  0.00           C  
HETATM   47  C40 UNL     1      -6.411  -7.587   4.525  1.00  0.00           C  
HETATM   48  C41 UNL     1      -7.879  -7.352   4.683  1.00  0.00           C  
HETATM   49  C42 UNL     1      -8.715  -8.583   4.808  1.00  0.00           C  
HETATM   50  C43 UNL     1      -8.079  -6.532   5.945  1.00  0.00           C  
HETATM   51  C44 UNL     1       2.171   4.243   4.656  1.00  0.00           C  
HETATM   52  O8  UNL     1       2.659   3.166   5.411  1.00  0.00           O  
HETATM   53  P1  UNL     1       3.500   3.762   6.762  1.00  0.00           P  
HETATM   54  O9  UNL     1       2.611   4.668   7.555  1.00  0.00           O  
HETATM   55  O10 UNL     1       4.067   2.515   7.735  1.00  0.00           O  
HETATM   56  O11 UNL     1       4.833   4.608   6.155  1.00  0.00           O  
HETATM   57  P2  UNL     1       5.849   3.598   5.262  1.00  0.00           P  
HETATM   58  O12 UNL     1       7.216   3.574   5.899  1.00  0.00           O  
HETATM   59  O13 UNL     1       5.253   2.001   5.261  1.00  0.00           O  
HETATM   60  O14 UNL     1       5.954   4.090   3.646  1.00  0.00           O  
HETATM   61  C45 UNL     1       6.711   5.248   3.586  1.00  0.00           C  
HETATM   62  C46 UNL     1       6.897   5.788   2.201  1.00  0.00           C  
HETATM   63  O15 UNL     1       7.550   4.840   1.408  1.00  0.00           O  
HETATM   64  C47 UNL     1       7.349   5.271   0.101  1.00  0.00           C  
HETATM   65  N1  UNL     1       7.528   4.223  -0.850  1.00  0.00           N  
HETATM   66  C48 UNL     1       6.702   3.160  -0.921  1.00  0.00           C  
HETATM   67  C49 UNL     1       6.869   2.137  -1.856  1.00  0.00           C  
HETATM   68  C50 UNL     1       7.922   2.230  -2.734  1.00  0.00           C  
HETATM   69  N2  UNL     1       8.132   1.213  -3.704  1.00  0.00           N  
HETATM   70  N3  UNL     1       8.747   3.297  -2.659  1.00  0.00           N  
HETATM   71  C51 UNL     1       8.538   4.257  -1.735  1.00  0.00           C  
HETATM   72  O16 UNL     1       9.324   5.262  -1.672  1.00  0.00           O  
HETATM   73  C52 UNL     1       6.032   5.953   0.034  1.00  0.00           C  
HETATM   74  O17 UNL     1       6.062   7.130  -0.690  1.00  0.00           O  
HETATM   75  C53 UNL     1       5.647   6.151   1.480  1.00  0.00           C  
HETATM   76  O18 UNL     1       5.420   7.515   1.660  1.00  0.00           O  
HETATM   77  H1  UNL     1       5.554  -2.349  -8.843  1.00  0.00           H  
HETATM   78  H2  UNL     1       6.268  -0.673  -8.659  1.00  0.00           H  
HETATM   79  H3  UNL     1       6.593  -1.581 -10.148  1.00  0.00           H  
HETATM   80  H4  UNL     1       4.760  -0.892 -11.121  1.00  0.00           H  
HETATM   81  H5  UNL     1       4.439   0.191  -9.774  1.00  0.00           H  
HETATM   82  H6  UNL     1       3.556  -2.786 -10.180  1.00  0.00           H  
HETATM   83  H7  UNL     1       1.560  -2.323  -9.058  1.00  0.00           H  
HETATM   84  H8  UNL     1       1.956  -0.233  -7.430  1.00  0.00           H  
HETATM   85  H9  UNL     1       2.885   0.497  -8.733  1.00  0.00           H  
HETATM   86  H10 UNL     1      -0.070  -0.081  -8.906  1.00  0.00           H  
HETATM   87  H11 UNL     1       0.855  -0.173 -10.922  1.00  0.00           H  
HETATM   88  H12 UNL     1       1.232   2.723  -8.910  1.00  0.00           H  
HETATM   89  H13 UNL     1      -0.380   1.120  -6.905  1.00  0.00           H  
HETATM   90  H14 UNL     1       0.474   4.147  -7.002  1.00  0.00           H  
HETATM   91  H15 UNL     1      -1.132   2.419  -5.134  1.00  0.00           H  
HETATM   92  H16 UNL     1      -0.274   5.470  -5.202  1.00  0.00           H  
HETATM   93  H17 UNL     1      -1.374   5.827  -3.214  1.00  0.00           H  
HETATM   94  H18 UNL     1      -2.113   2.708  -3.477  1.00  0.00           H  
HETATM   95  H19 UNL     1      -3.197   2.994  -1.453  1.00  0.00           H  
HETATM   96  H20 UNL     1      -2.096   5.974  -1.485  1.00  0.00           H  
HETATM   97  H21 UNL     1      -4.629   5.094  -0.549  1.00  0.00           H  
HETATM   98  H22 UNL     1      -1.355   4.033   0.152  1.00  0.00           H  
HETATM   99  H23 UNL     1      -2.816   3.537   1.748  1.00  0.00           H  
HETATM  100  H24 UNL     1      -1.458   5.353   2.162  1.00  0.00           H  
HETATM  101  H25 UNL     1      -2.498   6.577   1.408  1.00  0.00           H  
HETATM  102  H26 UNL     1      -0.806   7.108  -0.218  1.00  0.00           H  
HETATM  103  H27 UNL     1      -0.209   7.278   1.451  1.00  0.00           H  
HETATM  104  H28 UNL     1       1.472   6.377  -0.019  1.00  0.00           H  
HETATM  105  H29 UNL     1       0.369   5.169  -0.637  1.00  0.00           H  
HETATM  106  H30 UNL     1       2.213   3.124   2.877  1.00  0.00           H  
HETATM  107  H31 UNL     1       0.785   1.875   4.538  1.00  0.00           H  
HETATM  108  H32 UNL     1      -0.491   3.189   4.262  1.00  0.00           H  
HETATM  109  H33 UNL     1      -1.630   1.132   0.609  1.00  0.00           H  
HETATM  110  H34 UNL     1      -0.782  -0.337   1.152  1.00  0.00           H  
HETATM  111  H35 UNL     1      -2.732  -1.037   2.577  1.00  0.00           H  
HETATM  112  H36 UNL     1      -3.618   0.438   2.029  1.00  0.00           H  
HETATM  113  H37 UNL     1      -4.391  -1.494   0.894  1.00  0.00           H  
HETATM  114  H38 UNL     1      -2.754  -1.885   0.288  1.00  0.00           H  
HETATM  115  H39 UNL     1      -4.161   0.848  -0.117  1.00  0.00           H  
HETATM  116  H40 UNL     1      -2.632   0.331  -0.802  1.00  0.00           H  
HETATM  117  H41 UNL     1      -4.400   0.607  -2.393  1.00  0.00           H  
HETATM  118  H42 UNL     1      -5.484  -0.464  -1.525  1.00  0.00           H  
HETATM  119  H43 UNL     1      -2.984  -1.398  -3.146  1.00  0.00           H  
HETATM  120  H44 UNL     1      -4.666  -1.353  -3.640  1.00  0.00           H  
HETATM  121  H45 UNL     1      -3.837  -3.034  -1.228  1.00  0.00           H  
HETATM  122  H46 UNL     1      -5.426  -2.938  -1.986  1.00  0.00           H  
HETATM  123  H47 UNL     1      -4.515  -3.794  -4.119  1.00  0.00           H  
HETATM  124  H48 UNL     1      -2.892  -3.916  -3.408  1.00  0.00           H  
HETATM  125  H49 UNL     1      -4.253  -6.090  -3.329  1.00  0.00           H  
HETATM  126  H50 UNL     1      -5.527  -5.261  -2.432  1.00  0.00           H  
HETATM  127  H51 UNL     1      -2.718  -5.676  -1.413  1.00  0.00           H  
HETATM  128  H52 UNL     1      -4.010  -4.864  -0.475  1.00  0.00           H  
HETATM  129  H53 UNL     1      -4.131  -7.724  -1.620  1.00  0.00           H  
HETATM  130  H54 UNL     1      -5.467  -6.900  -0.803  1.00  0.00           H  
HETATM  131  H55 UNL     1      -4.155  -6.725   1.308  1.00  0.00           H  
HETATM  132  H56 UNL     1      -2.788  -7.588   0.462  1.00  0.00           H  
HETATM  133  H57 UNL     1      -5.625  -8.652   0.640  1.00  0.00           H  
HETATM  134  H58 UNL     1      -4.209  -9.483  -0.081  1.00  0.00           H  
HETATM  135  H59 UNL     1      -4.557 -10.424   2.173  1.00  0.00           H  
HETATM  136  H60 UNL     1      -3.026  -9.507   2.087  1.00  0.00           H  
HETATM  137  H61 UNL     1      -4.066  -7.572   3.216  1.00  0.00           H  
HETATM  138  H62 UNL     1      -4.184  -9.078   4.139  1.00  0.00           H  
HETATM  139  H63 UNL     1      -6.410  -7.904   2.370  1.00  0.00           H  
HETATM  140  H64 UNL     1      -6.586  -9.378   3.365  1.00  0.00           H  
HETATM  141  H65 UNL     1      -5.901  -6.601   4.505  1.00  0.00           H  
HETATM  142  H66 UNL     1      -6.045  -8.150   5.409  1.00  0.00           H  
HETATM  143  H67 UNL     1      -8.209  -6.762   3.791  1.00  0.00           H  
HETATM  144  H68 UNL     1      -8.690  -9.022   5.841  1.00  0.00           H  
HETATM  145  H69 UNL     1      -8.503  -9.355   4.049  1.00  0.00           H  
HETATM  146  H70 UNL     1      -9.791  -8.260   4.661  1.00  0.00           H  
HETATM  147  H71 UNL     1      -7.496  -5.604   5.878  1.00  0.00           H  
HETATM  148  H72 UNL     1      -9.152  -6.288   6.121  1.00  0.00           H  
HETATM  149  H73 UNL     1      -7.632  -7.142   6.771  1.00  0.00           H  
HETATM  150  H74 UNL     1       3.114   4.712   4.237  1.00  0.00           H  
HETATM  151  H75 UNL     1       1.580   4.933   5.261  1.00  0.00           H  
HETATM  152  H76 UNL     1       3.712   1.634   7.541  1.00  0.00           H  
HETATM  153  H77 UNL     1       5.698   1.470   4.547  1.00  0.00           H  
HETATM  154  H78 UNL     1       7.714   5.011   4.042  1.00  0.00           H  
HETATM  155  H79 UNL     1       6.274   6.010   4.267  1.00  0.00           H  
HETATM  156  H80 UNL     1       7.599   6.649   2.287  1.00  0.00           H  
HETATM  157  H81 UNL     1       8.133   6.061  -0.089  1.00  0.00           H  
HETATM  158  H82 UNL     1       5.890   3.132  -0.207  1.00  0.00           H  
HETATM  159  H83 UNL     1       6.212   1.299  -1.914  1.00  0.00           H  
HETATM  160  H84 UNL     1       8.603   1.397  -4.614  1.00  0.00           H  
HETATM  161  H85 UNL     1       7.811   0.257  -3.501  1.00  0.00           H  
HETATM  162  H86 UNL     1       5.261   5.253  -0.397  1.00  0.00           H  
HETATM  163  H87 UNL     1       5.147   7.495  -0.674  1.00  0.00           H  
HETATM  164  H88 UNL     1       4.750   5.610   1.782  1.00  0.00           H  
HETATM  165  H89 UNL     1       4.451   7.678   1.693  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4    4   82
CONECT    4    5   83
CONECT    5    6   84   85
CONECT    6    7    8   86
CONECT    7   87
CONECT    8    9    9   88
CONECT    9   10   89
CONECT   10   11   11   90
CONECT   11   12   91
CONECT   12   13   13   92
CONECT   13   14   93
CONECT   14   15   15   94
CONECT   15   16   95
CONECT   16   17   18   96
CONECT   17   97
CONECT   18   19   20   98
CONECT   19   99
CONECT   20   21  100  101
CONECT   21   22  102  103
CONECT   22   23  104  105
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   51  106
CONECT   27   28  107  108
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35  115  116
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37   38  121  122
CONECT   38   39  123  124
CONECT   39   40  125  126
CONECT   40   41  127  128
CONECT   41   42  129  130
CONECT   42   43  131  132
CONECT   43   44  133  134
CONECT   44   45  135  136
CONECT   45   46  137  138
CONECT   46   47  139  140
CONECT   47   48  141  142
CONECT   48   49   50  143
CONECT   49  144  145  146
CONECT   50  147  148  149
CONECT   51   52  150  151
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  152
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  153
CONECT   60   61
CONECT   61   62  154  155
CONECT   62   63   75  156
CONECT   63   64
CONECT   64   65   73  157
CONECT   65   66   71
CONECT   66   67   67  158
CONECT   67   68  159
CONECT   68   69   70   70
CONECT   69  160  161
CONECT   70   71
CONECT   71   72   72
CONECT   73   74   75  162
CONECT   74  163
CONECT   75   76  164
CONECT   76  165
END

HMDB0294263
     RDKit          3D
CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
165166  0  0  0  0  0  0  0  0999 V2000
    5.8416   -1.4138   -9.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.8601  -10.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.7563   -9.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.4959   -9.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.1773   -8.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.5292   -9.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9121    0.7237  -10.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.8869   -8.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    2.0200   -7.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.2744   -6.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.3462   -5.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    4.6030   -4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    4.8198   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.7090   -2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.9014   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    5.1540   -1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(19-methylicosanoyl)oxy]-2-{[(5R,6R,7Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphoryl}oxy)phosphinate	Generator

Chemical Formula

C₅₃H₈₉N₃O₁₈P₂

Average Molecular Weight

1118.246

Monoisotopic Molecular Weight

1117.561637034

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(19-methylicosanoyl)oxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(19-methylicosanoyl)oxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(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@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC

InChI Identifier

InChI=1S/C53H89N3O18P2/c1-4-5-23-30-42(57)31-25-20-17-18-21-26-32-44(58)45(59)33-28-35-49(61)72-43(38-69-48(60)34-27-22-16-14-12-10-8-6-7-9-11-13-15-19-24-29-41(2)3)39-70-75(65,66)74-76(67,68)71-40-46-50(62)51(63)52(73-46)56-37-36-47(54)55-53(56)64/h5,17-18,20-21,23,25-26,31-32,36-37,41-46,50-52,57-59,62-63H,4,6-16,19,22,24,27-30,33-35,38-40H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b20-17+,21-18-,23-5-,31-25+,32-26-/t42-,43+,44+,45+,46+,50+,51+,52+/m0/s1

InChI Key

LARYLBYXMDHSLV-XRYITJTPSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.87	ALOGPS
logP	8.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-0.021	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	323.96 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	291.54 m³·mol⁻¹	ChemAxon
Polarizability	121.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	329.907	32859911
AllCCS	[M+H-H2O]+	330.404	32859911
AllCCS	[M+Na]+	329.269	32859911
AllCCS	[M+NH4]+	329.416	32859911
AllCCS	[M-H]-	313.509	32859911
AllCCS	[M+Na-2H]-	319.814	32859911
AllCCS	[M+HCOO]-	326.619	32859911
DeepCCS	[M+H]+	312.442	30932474
DeepCCS	[M-H]-	310.718	30932474
DeepCCS	[M-2H]-	345.513	30932474
DeepCCS	[M+Na]+	319.002	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) (HMDB0294263)

MOL for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D MOL for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D SDF for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D-SDF for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PDB for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D PDB for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

SMILES for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

INCHI for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

Structure for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D Structure for HMDB0294263 (CDP-DG(i-21:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices