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Showing metabocard for CDP-DG(i-24:0/a-25:0) (HMDB0116353)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 07:55:17 UTC
Update Date2022-11-30 19:26:34 UTC
HMDB IDHMDB0116353
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(i-24:0/a-25:0)
DescriptionCDP-DG(i-24:0/a-25:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(i-24:0/a-25:0), in particular, consists of one chain of isotetracosanoic acid at the C-1 position and one chain of anteisopentacosanoic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids).
Structure
Data?1563873706
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

CDP-DG(i-24:0/a-25:0)
  Mrv1652309161722412D          

 82 83  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

HMDB0116353
     RDKit          3D
CDP-DG(i-24:0/a-25:0)
196197  0  0  0  0  0  0  0  0999 V2000
   -8.5638    5.9852    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222    6.2456    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    5.6064    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    6.2163   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    5.7544    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    5.0905    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    5.1818    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    4.4493    4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    4.4462    5.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    3.8116    5.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    3.8557    6.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.2215    5.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.2294    6.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    2.6329    5.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    3.3893    4.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.6879    4.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    3.2486    3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    4.7082    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    5.1875    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    5.2137    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    6.0955    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    5.9528    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    4.6896    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.6539    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    3.3798    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9438   -4.2369   -3.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1196   -5.2099   -4.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -3.8345   -5.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -3.3557   -6.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4139   -2.0342   -7.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.7544   -7.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    0.5437   -6.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.0306   -5.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5977   -4.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.7439   -3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5455   -1.9887   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.0850   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0012   -1.2506    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.7299    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4305    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.6518    2.8970 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1498   -1.1350    3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -2.8611    2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.3737    3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -3.9881    3.9374 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4194   -4.2686    5.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -4.4166    4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -4.9889    2.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

CDP-DG(i-24:0/a-25:0)
  Mrv1652309161722412D          

 82 83  0  0  1  0            999 V2000
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   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0116353

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C61H115N3O15P2/c1-5-52(4)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-57(66)77-53(48-74-56(65)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-51(2)3)49-75-80(70,71)79-81(72,73)76-50-54-58(67)59(68)60(78-54)64-47-46-55(62)63-61(64)69/h46-47,51-54,58-60,67-68H,5-45,48-50H2,1-4H3,(H,70,71)(H,72,73)(H2,62,63,69)/t52?,53-,54-,58+,59?,60-/m1/s1

> <INCHI_KEY>
KAANGVRATVRXGB-HATYJBLGSA-N

> <FORMULA>
C61H115N3O15P2

> <MOLECULAR_WEIGHT>
1192.545

> <EXACT_MASS>
1191.780344011

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
140.4681112080612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
16.799317946333332

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
318.3227

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

HMDB0116353
     RDKit          3D
CDP-DG(i-24:0/a-25:0)
196197  0  0  0  0  0  0  0  0999 V2000
   -8.5638    5.9852    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222    6.2456    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    5.6064    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    6.2163   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    5.7544    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    5.0905    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    5.1818    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    4.4493    4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    4.4462    5.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    3.8116    5.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    3.8557    6.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.2215    5.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.2294    6.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    2.6329    5.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    3.3893    4.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.6879    4.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    3.2486    3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    4.7082    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    5.1875    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    5.2137    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    6.0955    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    5.9528    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    4.6896    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.6539    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    3.3798    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5883    2.9229    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2304   -2.4113   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -3.1205   -3.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -3.2829   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -4.1865   -4.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1196   -5.2099   -4.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -3.8345   -5.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -3.3557   -6.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -2.0394   -6.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.0342   -7.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.7544   -7.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    0.5437   -6.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.0306   -5.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5977   -4.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.7439   -3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.6522   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.9887   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.0850   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -1.7961   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.2506    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.7299    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4305    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.6518    2.8970 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1498   -1.1350    3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -2.8611    2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.3737    3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -3.9881    3.9374 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4194   -4.2686    5.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -4.4166    4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -4.9889    2.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -6.1959    3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -7.0048    2.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-24:0/a-25:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      32.564  -7.496   0.000  0.00  0.00           C+0
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HETATM   20  C   UNK     0      44.997 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.093 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      46.952 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.990  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.036  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.036  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.702  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.702  -8.624   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.850  -8.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.517  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.184  -8.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.851  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.518  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.185  -7.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.852  -8.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.519  -7.762   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.185  -8.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.852  -7.762   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.519  -8.533   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.814  -7.762   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.147  -8.533   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.480  -7.762   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.480  -9.302   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.707 -11.374   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.374 -10.603   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.041 -11.374   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.708 -10.603   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.375 -11.374   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.042 -10.603   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.291 -11.374   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.291  -9.834   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.624 -10.605   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   57                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   23                                                       
CONECT   15   12                                                            
CONECT   16   17   22   20                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   14   20                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   18   25   29                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    5   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   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    6   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   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                                                       
CONECT   68   67   69                                                       
CONECT   69   68   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   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  166    0
END
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3D PDB for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

COMPND    HMDB0116353
HETATM    1  C1  UNL     1      -8.564   5.985   0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.322   6.246   0.946  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.170   5.606   0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.028   6.216  -1.144  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.862   5.754   0.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.008   5.091   2.324  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.770   5.182   3.195  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.119   4.449   4.477  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.035   4.446   5.493  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.762   3.812   5.009  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.705   3.856   6.118  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.554   3.221   5.541  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.660   3.229   6.553  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.895   2.633   5.975  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.392   3.389   4.732  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.661   2.688   4.327  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.357   3.249   3.137  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.718   4.708   3.304  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.459   5.187   2.119  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.823   5.214   0.782  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.692   6.095   0.513  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.373   5.953   1.138  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.644   4.690   0.818  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.276   4.654   1.511  1.00  0.00           C  
HETATM   25  C25 UNL     1       0.643   3.380   1.171  1.00  0.00           C  
HETATM   26  O1  UNL     1       1.203   2.576   0.371  1.00  0.00           O  
HETATM   27  O2  UNL     1      -0.588   2.923   1.666  1.00  0.00           O  
HETATM   28  C26 UNL     1      -1.105   1.695   1.285  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.437   1.894   0.584  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.970   0.676   0.171  1.00  0.00           O  
HETATM   31  C28 UNL     1      -4.163   0.459  -0.487  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.880   1.441  -0.758  1.00  0.00           O  
HETATM   33  C29 UNL     1      -4.561  -0.939  -0.859  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.845  -1.046  -1.583  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.230  -2.411  -2.001  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.481  -3.121  -3.043  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.020  -3.283  -2.943  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.461  -4.186  -4.054  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.944  -4.237  -3.928  1.00  0.00           C  
HETATM   40  C36 UNL     1      -1.393  -5.161  -4.982  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.120  -5.210  -4.953  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.740  -3.834  -5.252  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.331  -3.356  -6.592  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.916  -2.039  -6.984  1.00  0.00           C  
HETATM   45  C41 UNL     1       2.414  -2.034  -7.036  1.00  0.00           C  
HETATM   46  C42 UNL     1       2.932  -0.754  -7.544  1.00  0.00           C  
HETATM   47  C43 UNL     1       2.669   0.544  -6.977  1.00  0.00           C  
HETATM   48  C44 UNL     1       3.076   1.031  -5.693  1.00  0.00           C  
HETATM   49  C45 UNL     1       2.654   0.598  -4.382  1.00  0.00           C  
HETATM   50  C46 UNL     1       2.849  -0.744  -3.828  1.00  0.00           C  
HETATM   51  C47 UNL     1       2.342  -0.652  -2.351  1.00  0.00           C  
HETATM   52  C48 UNL     1       2.546  -1.989  -1.735  1.00  0.00           C  
HETATM   53  C49 UNL     1       2.129  -2.085  -0.305  1.00  0.00           C  
HETATM   54  C50 UNL     1       0.671  -1.796  -0.077  1.00  0.00           C  
HETATM   55  C51 UNL     1       3.001  -1.251   0.612  1.00  0.00           C  
HETATM   56  C52 UNL     1      -1.371   0.730   2.425  1.00  0.00           C  
HETATM   57  O5  UNL     1      -1.879  -0.431   1.795  1.00  0.00           O  
HETATM   58  P1  UNL     1      -2.235  -1.652   2.897  1.00  0.00           P  
HETATM   59  O6  UNL     1      -3.150  -1.135   3.980  1.00  0.00           O  
HETATM   60  O7  UNL     1      -3.069  -2.861   2.044  1.00  0.00           O  
HETATM   61  O8  UNL     1      -0.835  -2.374   3.507  1.00  0.00           O  
HETATM   62  P2  UNL     1      -1.068  -3.988   3.937  1.00  0.00           P  
HETATM   63  O9  UNL     1      -0.419  -4.269   5.294  1.00  0.00           O  
HETATM   64  O10 UNL     1      -2.690  -4.417   4.023  1.00  0.00           O  
HETATM   65  O11 UNL     1      -0.280  -4.989   2.828  1.00  0.00           O  
HETATM   66  C53 UNL     1       0.107  -6.196   3.410  1.00  0.00           C  
HETATM   67  C54 UNL     1       0.801  -7.005   2.334  1.00  0.00           C  
HETATM   68  O12 UNL     1       1.916  -6.346   1.837  1.00  0.00           O  
HETATM   69  C55 UNL     1       2.494  -7.395   1.070  1.00  0.00           C  
HETATM   70  N1  UNL     1       3.590  -7.012   0.290  1.00  0.00           N  
HETATM   71  C56 UNL     1       3.473  -5.945  -0.535  1.00  0.00           C  
HETATM   72  C57 UNL     1       4.535  -5.524  -1.322  1.00  0.00           C  
HETATM   73  C58 UNL     1       5.725  -6.184  -1.279  1.00  0.00           C  
HETATM   74  N2  UNL     1       6.812  -5.755  -2.084  1.00  0.00           N  
HETATM   75  N3  UNL     1       5.821  -7.256  -0.444  1.00  0.00           N  
HETATM   76  C59 UNL     1       4.759  -7.649   0.322  1.00  0.00           C  
HETATM   77  O13 UNL     1       5.010  -8.661   1.042  1.00  0.00           O  
HETATM   78  C60 UNL     1       2.732  -8.368   2.193  1.00  0.00           C  
HETATM   79  O14 UNL     1       3.661  -7.827   3.071  1.00  0.00           O  
HETATM   80  C61 UNL     1       1.326  -8.305   2.840  1.00  0.00           C  
HETATM   81  O15 UNL     1       1.388  -8.430   4.207  1.00  0.00           O  
HETATM   82  H1  UNL     1      -8.469   5.095  -0.532  1.00  0.00           H  
HETATM   83  H2  UNL     1      -8.837   6.852  -0.508  1.00  0.00           H  
HETATM   84  H3  UNL     1      -9.459   5.794   0.767  1.00  0.00           H  
HETATM   85  H4  UNL     1      -7.535   5.808   1.935  1.00  0.00           H  
HETATM   86  H5  UNL     1      -7.199   7.354   1.000  1.00  0.00           H  
HETATM   87  H6  UNL     1      -6.439   4.515   0.121  1.00  0.00           H  
HETATM   88  H7  UNL     1      -6.228   5.440  -1.926  1.00  0.00           H  
HETATM   89  H8  UNL     1      -4.999   6.601  -1.247  1.00  0.00           H  
HETATM   90  H9  UNL     1      -6.754   7.036  -1.233  1.00  0.00           H  
HETATM   91  H10 UNL     1      -4.713   6.861   1.121  1.00  0.00           H  
HETATM   92  H11 UNL     1      -4.025   5.342   0.396  1.00  0.00           H  
HETATM   93  H12 UNL     1      -5.231   4.016   2.189  1.00  0.00           H  
HETATM   94  H13 UNL     1      -5.826   5.540   2.925  1.00  0.00           H  
HETATM   95  H14 UNL     1      -3.442   6.213   3.358  1.00  0.00           H  
HETATM   96  H15 UNL     1      -2.950   4.626   2.656  1.00  0.00           H  
HETATM   97  H16 UNL     1      -5.076   4.850   4.854  1.00  0.00           H  
HETATM   98  H17 UNL     1      -4.292   3.377   4.167  1.00  0.00           H  
HETATM   99  H18 UNL     1      -3.387   3.849   6.359  1.00  0.00           H  
HETATM  100  H19 UNL     1      -2.837   5.467   5.887  1.00  0.00           H  
HETATM  101  H20 UNL     1      -1.349   4.260   4.097  1.00  0.00           H  
HETATM  102  H21 UNL     1      -1.932   2.734   4.806  1.00  0.00           H  
HETATM  103  H22 UNL     1      -1.078   3.210   6.932  1.00  0.00           H  
HETATM  104  H23 UNL     1      -0.514   4.886   6.444  1.00  0.00           H  
HETATM  105  H24 UNL     1       0.307   2.198   5.247  1.00  0.00           H  
HETATM  106  H25 UNL     1       0.875   3.883   4.714  1.00  0.00           H  
HETATM  107  H26 UNL     1       1.361   2.566   7.415  1.00  0.00           H  
HETATM  108  H27 UNL     1       1.817   4.230   7.003  1.00  0.00           H  
HETATM  109  H28 UNL     1       2.749   1.596   5.680  1.00  0.00           H  
HETATM  110  H29 UNL     1       3.737   2.685   6.705  1.00  0.00           H  
HETATM  111  H30 UNL     1       3.514   4.457   4.948  1.00  0.00           H  
HETATM  112  H31 UNL     1       2.637   3.222   3.928  1.00  0.00           H  
HETATM  113  H32 UNL     1       5.330   2.531   5.198  1.00  0.00           H  
HETATM  114  H33 UNL     1       4.340   1.639   4.047  1.00  0.00           H  
HETATM  115  H34 UNL     1       6.382   2.724   3.118  1.00  0.00           H  
HETATM  116  H35 UNL     1       4.939   3.033   2.164  1.00  0.00           H  
HETATM  117  H36 UNL     1       4.865   5.310   3.641  1.00  0.00           H  
HETATM  118  H37 UNL     1       6.467   4.743   4.174  1.00  0.00           H  
HETATM  119  H38 UNL     1       6.954   6.205   2.343  1.00  0.00           H  
HETATM  120  H39 UNL     1       7.405   4.530   2.080  1.00  0.00           H  
HETATM  121  H40 UNL     1       5.610   4.130   0.515  1.00  0.00           H  
HETATM  122  H41 UNL     1       6.673   5.441   0.037  1.00  0.00           H  
HETATM  123  H42 UNL     1       5.054   7.159   0.793  1.00  0.00           H  
HETATM  124  H43 UNL     1       4.621   6.213  -0.617  1.00  0.00           H  
HETATM  125  H44 UNL     1       2.726   6.781   0.662  1.00  0.00           H  
HETATM  126  H45 UNL     1       3.295   6.204   2.213  1.00  0.00           H  
HETATM  127  H46 UNL     1       3.126   3.752   1.067  1.00  0.00           H  
HETATM  128  H47 UNL     1       2.389   4.751  -0.273  1.00  0.00           H  
HETATM  129  H48 UNL     1       0.681   5.539   1.191  1.00  0.00           H  
HETATM  130  H49 UNL     1       1.407   4.755   2.596  1.00  0.00           H  
HETATM  131  H50 UNL     1      -0.428   1.185   0.537  1.00  0.00           H  
HETATM  132  H51 UNL     1      -3.111   2.474   1.223  1.00  0.00           H  
HETATM  133  H52 UNL     1      -2.239   2.512  -0.330  1.00  0.00           H  
HETATM  134  H53 UNL     1      -3.691  -1.462  -1.193  1.00  0.00           H  
HETATM  135  H54 UNL     1      -4.768  -1.421   0.179  1.00  0.00           H  
HETATM  136  H55 UNL     1      -6.647  -0.674  -0.871  1.00  0.00           H  
HETATM  137  H56 UNL     1      -5.928  -0.304  -2.435  1.00  0.00           H  
HETATM  138  H57 UNL     1      -7.314  -2.355  -2.369  1.00  0.00           H  
HETATM  139  H58 UNL     1      -6.357  -3.016  -1.055  1.00  0.00           H  
HETATM  140  H59 UNL     1      -5.950  -4.162  -3.127  1.00  0.00           H  
HETATM  141  H60 UNL     1      -5.764  -2.654  -4.039  1.00  0.00           H  
HETATM  142  H61 UNL     1      -3.709  -3.705  -1.993  1.00  0.00           H  
HETATM  143  H62 UNL     1      -3.461  -2.319  -3.111  1.00  0.00           H  
HETATM  144  H63 UNL     1      -3.829  -5.218  -3.930  1.00  0.00           H  
HETATM  145  H64 UNL     1      -3.703  -3.830  -5.053  1.00  0.00           H  
HETATM  146  H65 UNL     1      -1.504  -3.240  -4.079  1.00  0.00           H  
HETATM  147  H66 UNL     1      -1.728  -4.582  -2.898  1.00  0.00           H  
HETATM  148  H67 UNL     1      -1.761  -4.848  -5.964  1.00  0.00           H  
HETATM  149  H68 UNL     1      -1.784  -6.203  -4.784  1.00  0.00           H  
HETATM  150  H69 UNL     1       0.451  -5.462  -3.921  1.00  0.00           H  
HETATM  151  H70 UNL     1       0.514  -5.941  -5.659  1.00  0.00           H  
HETATM  152  H71 UNL     1       1.842  -4.019  -5.234  1.00  0.00           H  
HETATM  153  H72 UNL     1       0.461  -3.138  -4.455  1.00  0.00           H  
HETATM  154  H73 UNL     1       0.623  -4.092  -7.400  1.00  0.00           H  
HETATM  155  H74 UNL     1      -0.790  -3.294  -6.698  1.00  0.00           H  
HETATM  156  H75 UNL     1       0.555  -1.743  -8.005  1.00  0.00           H  
HETATM  157  H76 UNL     1       0.620  -1.243  -6.258  1.00  0.00           H  
HETATM  158  H77 UNL     1       2.927  -2.392  -6.140  1.00  0.00           H  
HETATM  159  H78 UNL     1       2.726  -2.813  -7.852  1.00  0.00           H  
HETATM  160  H79 UNL     1       4.090  -0.903  -7.705  1.00  0.00           H  
HETATM  161  H80 UNL     1       2.579  -0.703  -8.644  1.00  0.00           H  
HETATM  162  H81 UNL     1       2.923   1.356  -7.799  1.00  0.00           H  
HETATM  163  H82 UNL     1       1.503   0.675  -7.055  1.00  0.00           H  
HETATM  164  H83 UNL     1       4.268   1.081  -5.696  1.00  0.00           H  
HETATM  165  H84 UNL     1       2.925   2.208  -5.702  1.00  0.00           H  
HETATM  166  H85 UNL     1       1.503   0.792  -4.279  1.00  0.00           H  
HETATM  167  H86 UNL     1       3.067   1.318  -3.580  1.00  0.00           H  
HETATM  168  H87 UNL     1       3.871  -1.078  -3.882  1.00  0.00           H  
HETATM  169  H88 UNL     1       2.179  -1.530  -4.284  1.00  0.00           H  
HETATM  170  H89 UNL     1       1.328  -0.257  -2.343  1.00  0.00           H  
HETATM  171  H90 UNL     1       3.038   0.078  -1.879  1.00  0.00           H  
HETATM  172  H91 UNL     1       1.900  -2.710  -2.314  1.00  0.00           H  
HETATM  173  H92 UNL     1       3.584  -2.318  -1.886  1.00  0.00           H  
HETATM  174  H93 UNL     1       2.291  -3.139   0.021  1.00  0.00           H  
HETATM  175  H94 UNL     1       0.439  -1.612   0.990  1.00  0.00           H  
HETATM  176  H95 UNL     1       0.380  -0.946  -0.702  1.00  0.00           H  
HETATM  177  H96 UNL     1       0.034  -2.679  -0.367  1.00  0.00           H  
HETATM  178  H97 UNL     1       2.946  -1.704   1.623  1.00  0.00           H  
HETATM  179  H98 UNL     1       4.029  -1.291   0.258  1.00  0.00           H  
HETATM  180  H99 UNL     1       2.571  -0.233   0.703  1.00  0.00           H  
HETATM  181  HA0 UNL     1      -0.468   0.421   2.954  1.00  0.00           H  
HETATM  182  HA1 UNL     1      -2.179   1.130   3.038  1.00  0.00           H  
HETATM  183  HA2 UNL     1      -3.993  -2.965   2.334  1.00  0.00           H  
HETATM  184  HA3 UNL     1      -3.200  -3.841   4.649  1.00  0.00           H  
HETATM  185  HA4 UNL     1      -0.752  -6.793   3.747  1.00  0.00           H  
HETATM  186  HA5 UNL     1       0.842  -5.955   4.203  1.00  0.00           H  
HETATM  187  HA6 UNL     1       0.071  -7.204   1.508  1.00  0.00           H  
HETATM  188  HA7 UNL     1       1.623  -7.799   0.498  1.00  0.00           H  
HETATM  189  HA8 UNL     1       2.559  -5.405  -0.604  1.00  0.00           H  
HETATM  190  HA9 UNL     1       4.448  -4.668  -1.987  1.00  0.00           H  
HETATM  191  HB0 UNL     1       6.978  -4.748  -2.327  1.00  0.00           H  
HETATM  192  HB1 UNL     1       7.499  -6.437  -2.473  1.00  0.00           H  
HETATM  193  HB2 UNL     1       2.953  -9.375   1.849  1.00  0.00           H  
HETATM  194  HB3 UNL     1       3.189  -7.537   3.886  1.00  0.00           H  
HETATM  195  HB4 UNL     1       0.764  -9.154   2.356  1.00  0.00           H  
HETATM  196  HB5 UNL     1       0.479  -8.750   4.496  1.00  0.00           H  
CONECT    1    2   82   83   84
CONECT    2    3   85   86
CONECT    3    4    5   87
CONECT    4   88   89   90
CONECT    5    6   91   92
CONECT    6    7   93   94
CONECT    7    8   95   96
CONECT    8    9   97   98
CONECT    9   10   99  100
CONECT   10   11  101  102
CONECT   11   12  103  104
CONECT   12   13  105  106
CONECT   13   14  107  108
CONECT   14   15  109  110
CONECT   15   16  111  112
CONECT   16   17  113  114
CONECT   17   18  115  116
CONECT   18   19  117  118
CONECT   19   20  119  120
CONECT   20   21  121  122
CONECT   21   22  123  124
CONECT   22   23  125  126
CONECT   23   24  127  128
CONECT   24   25  129  130
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   56  131
CONECT   29   30  132  133
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34  134  135
CONECT   34   35  136  137
CONECT   35   36  138  139
CONECT   36   37  140  141
CONECT   37   38  142  143
CONECT   38   39  144  145
CONECT   39   40  146  147
CONECT   40   41  148  149
CONECT   41   42  150  151
CONECT   42   43  152  153
CONECT   43   44  154  155
CONECT   44   45  156  157
CONECT   45   46  158  159
CONECT   46   47  160  161
CONECT   47   48  162  163
CONECT   48   49  164  165
CONECT   49   50  166  167
CONECT   50   51  168  169
CONECT   51   52  170  171
CONECT   52   53  172  173
CONECT   53   54   55  174
CONECT   54  175  176  177
CONECT   55  178  179  180
CONECT   56   57  181  182
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  183
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  184
CONECT   65   66
CONECT   66   67  185  186
CONECT   67   68   80  187
CONECT   68   69
CONECT   69   70   78  188
CONECT   70   71   76
CONECT   71   72   72  189
CONECT   72   73  190
CONECT   73   74   75   75
CONECT   74  191  192
CONECT   75   76
CONECT   76   77   77
CONECT   78   79   80  193
CONECT   79  194
CONECT   80   81  195
CONECT   81  196
END
Download

SMILES for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
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INCHI for HMDB0116353 (CDP-DG(i-24:0/a-25:0))

InChI=1S/C61H115N3O15P2/c1-5-52(4)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-57(66)77-53(48-74-56(65)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-51(2)3)49-75-80(70,71)79-81(72,73)76-50-54-58(67)59(68)60(78-54)64-47-46-55(62)63-61(64)69/h46-47,51-54,58-60,67-68H,5-45,48-50H2,1-4H3,(H,70,71)(H,72,73)(H2,62,63,69)/t52?,53-,54-,58+,59?,60-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-isotetracosanoyl-2-anteisopentacosanoyl-sn-glycero-3-CDPSMPDB, HMDB
1-isotetracosanoyl-2-anteisopentacosanoyl-sn-glycero-3-cytidine-5'-diphosphateSMPDB, HMDB
CDP-DG(i-24:0/a-25:0)SMPDB
CDP-DG(49:0)SMPDB, HMDB
CDP-diacylglycerol(i-24:0/a-25:0)SMPDB, HMDB
CDP-diacylglycerol(49:0)SMPDB, HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinateGenerator, HMDB
Chemical FormulaC61H115N3O15P2
Average Molecular Weight1192.545
Monoisotopic Molecular Weight1191.780344011
IUPAC Name{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
Traditional Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C61H115N3O15P2/c1-5-52(4)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-57(66)77-53(48-74-56(65)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-51(2)3)49-75-80(70,71)79-81(72,73)76-50-54-58(67)59(68)60(78-54)64-47-46-55(62)63-61(64)69/h46-47,51-54,58-60,67-68H,5-45,48-50H2,1-4H3,(H,70,71)(H,72,73)(H2,62,63,69)/t52?,53-,54-,58+,59?,60-/m1/s1
InChI KeyKAANGVRATVRXGB-HATYJBLGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassCDP-glycerols
Direct ParentCDP-diacylglycerols
Alternative Parents
Substituents
  • Cdp-diacylglycerol
  • Pyrimidine ribonucleoside diphosphate
  • Diacyl-glycerol-3-pyrophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Hydroxypyrimidine
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Hydropyrimidine
  • Pyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Carboxylic acid ester
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
logP8.38ALOGPS
logP16.8ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-0.032ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area263.27 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity318.32 m³·mol⁻¹ChemAxon
Polarizability140.47 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
DeepCCS[M+H]+313.31730932474
DeepCCS[M-H]-311.66430932474
DeepCCS[M-2H]-345.69830932474
DeepCCS[M+Na]+319.47430932474
AllCCS[M+H]+349.632859911
AllCCS[M+H-H2O]+349.732859911
AllCCS[M+NH4]+349.432859911
AllCCS[M+Na]+349.432859911
AllCCS[M-H]-287.332859911
AllCCS[M+Na-2H]-291.732859911
AllCCS[M+HCOO]-296.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 10V, Positive-QTOFsplash10-03di-0902000010-4c3f5430a21b3863ae022019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 20V, Positive-QTOFsplash10-03di-1902000010-8f80becb8c9e6a0630972019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 40V, Positive-QTOFsplash10-03di-3902100000-6a1e2761c837683f53692019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 10V, Negative-QTOFsplash10-0cdj-0908000020-2f33d25c9150d5d20cad2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 20V, Negative-QTOFsplash10-02ta-3509010001-27a63793a152f30eb5412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 40V, Negative-QTOFsplash10-0bvi-5903000000-fd6d823f2583657fbdfb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 10V, Positive-QTOFsplash10-000f-9800000100-75ccf135f309491711e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 20V, Positive-QTOFsplash10-0ab9-9100000002-f9d0f0d4acee4e3720232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 40V, Positive-QTOFsplash10-00di-1013390000-5ee5cb1a87ffab840e232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 10V, Negative-QTOFsplash10-0006-0901000010-577610e79283c985851a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 20V, Negative-QTOFsplash10-004l-9105400020-363130f9c7fc4b74fc892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-24:0/a-25:0) 40V, Negative-QTOFsplash10-06sl-5409120120-0c22d4faa3d5ed56b0652021-09-22Wishart 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 Compound131823009
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 ReferencesNot Available