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Showing metabocard for CDP-DG(PGD2/i-12:0) (HMDB0293286)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 13:27:47 UTC
Update Date2022-11-30 20:08:31 UTC
HMDB IDHMDB0293286
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(PGD2/i-12:0)
DescriptionCDP-DG(PGD2/i-12:0) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(PGD2/i-12:0), in particular, consists of one chain of one Prostaglandin D2 at the C-1 position and one chain of 10-methylundecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0293286 (CDP-DG(PGD2/i-12:0))


  Mrv1652309172115282D          

 67 69  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0293286 (CDP-DG(PGD2/i-12:0))

HMDB0293286
     RDKit          3D
CDP-DG(PGD2/i-12:0)
140142  0  0  0  0  0  0  0  0999 V2000
  -12.8013    1.8812   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9364    1.2642    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1299    0.1470    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.5469    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2539    0.4128    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3296   -0.2663    2.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0293286 (CDP-DG(PGD2/i-12:0))


  Mrv1652309172115282D          

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M  END
> <DATABASE_ID>
HMDB0293286

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCC\C=C/C[C@@H]([C@@H](O)CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H73N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-14-10-11-15-20-39(51)60-27-32(63-40(52)21-16-9-7-6-8-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h10,14,22-25,30-34,36-37,41-43,48,50,53-54H,4-9,11-13,15-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b14-10-,23-22-/t31-,32+,33-,34-,36-,37+,41-,42?,43+/m0/s1

> <INCHI_KEY>
LNSRWSXTIGSWGJ-FFGQOINQSA-N

> <FORMULA>
C44H73N3O18P2

> <MOLECULAR_WEIGHT>
994.019

> <EXACT_MASS>
993.436436519

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.2348553731913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 10-methylundecanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
4.436657423282801

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271952704077896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709321252782676

> <JCHEM_PKA_STRONGEST_BASIC>
0.34389111225974733

> <JCHEM_POLAR_SURFACE_AREA>
320.8

> <JCHEM_REFRACTIVITY>
243.9540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0293286 (CDP-DG(PGD2/i-12:0))

HMDB0293286
     RDKit          3D
CDP-DG(PGD2/i-12:0)
140142  0  0  0  0  0  0  0  0999 V2000
  -12.8013    1.8812   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9364    1.2642    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1299    0.1470    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.5469    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2539    0.4128    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3296   -0.2663    2.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1346   -0.8128    4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    0.6919    3.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    0.9723    3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262    0.3397    1.9319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3635    1.4411    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303    2.2824    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    1.4997   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    1.7715   -1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4148    1.5875   -2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    1.0587   -1.6895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5438    1.5991   -2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    2.7544   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    2.4726   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.3058   -2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.5026   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.1672   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    0.3084   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4976   -3.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.2402   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    0.7039   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.1761    0.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2615    0.3941    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706   -0.2841    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.4508    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    0.3444    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -0.4926    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -0.8987   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    0.2793   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5284    1.1469   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407    0.4103   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    1.3904   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809    0.7723   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3615   -0.3829    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7939   -0.9181    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193    0.0448    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.2278    1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -1.2904    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.5752    3.0786 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0858   -1.6686    4.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.2425    3.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.0077    2.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.9895    1.3183 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1397   -1.8600    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -4.4827    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.7680    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -2.5160    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.0170    0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3287   -0.8877   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -0.4208   -1.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3793   -1.0471   -2.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -0.8095   -3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943   -1.4099   -4.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481   -2.2778   -3.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5229   -2.9271   -4.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -2.4787   -2.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -1.8910   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -2.1742   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -0.3156    1.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4033    0.9093    1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -0.3491    2.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9909    0.0207    3.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3759    2.7488    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5086    1.1578   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685    2.2749   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2637    2.0577    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5948    0.9232    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8731   -0.5892   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5730    0.5164   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8987   -0.9761    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7576   -1.4054    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6475    0.9063    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8354    1.1953    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8743   -1.1529    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141   -1.1890    4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7265    1.2276    4.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    1.7028    3.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -0.3876    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389    0.5768   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200    2.3056   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    2.8743   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    2.3128   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.4461   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    2.0800   -3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.8664   -3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    3.7800   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    3.1430   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.3545   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.2029   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.9596   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    2.1553   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.5726   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.2572   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.8207   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    1.7467   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.2073    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    1.3712    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.5439    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353   -1.4298    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286    0.0236    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -1.5784   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367   -1.4995   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509    0.8940   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550   -0.0935   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    1.6178    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    1.9489   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.4683   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    0.0708   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9135    2.2709   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.7317    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9922    1.5507   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0293286 (CDP-DG(PGD2/i-12:0))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0      -9.322  13.539   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.961  12.697   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.697  13.577   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.303  12.922   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.087  14.517   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.174  11.387   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.438  10.508   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.831  11.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.780  10.732   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.887  12.039   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.602  12.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.631  14.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.861  14.751   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.417  14.383   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       2.071  16.018   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.597  15.543   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.618  13.330   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       4.395  11.933   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       5.309  13.343   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.969  11.891   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.655  10.356   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.462   8.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.781   7.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.824   6.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.557   5.126   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.150   4.438   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.431   2.825   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.343   3.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.897   3.740   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.452   4.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.615   5.088   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.913   6.626   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.349   8.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.219   9.198   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.904   8.346   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.745   6.791   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.437   7.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.041   8.338   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.286   6.826   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.008   9.553   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.603   9.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.221   9.643   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.120   9.906   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.347   8.925   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.762  10.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.001  11.830   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.183  13.012   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.187  14.623   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.522  15.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.105   6.159   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.736   5.643   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.279   5.945   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.348   5.087   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.899   5.741   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.507   5.524   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.643   6.682   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.125   6.117   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.296   7.195   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.683   6.425   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.111   7.123   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.383   6.159   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.890   6.553   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.651   4.545   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.397  11.983   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.389  10.451   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.848  11.087   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.973  12.689   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   66                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   23   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   11   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   40   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END
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3D PDB for HMDB0293286 (CDP-DG(PGD2/i-12:0))

COMPND    HMDB0293286
HETATM    1  C1  UNL     1     -12.801   1.881  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.936   1.264   1.004  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.130   0.147   0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.229  -0.547   1.382  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.254   0.413   1.977  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.330  -0.266   2.985  1.00  0.00           C  
HETATM    7  O1  UNL     1      -9.135  -0.813   4.023  1.00  0.00           O  
HETATM    8  C7  UNL     1      -7.364   0.692   3.560  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.160   0.972   3.134  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.526   0.340   1.932  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.364   1.441   0.956  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.530   2.282   1.142  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.227   1.500  -0.239  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.539   1.771  -1.528  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.415   1.587  -2.575  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.227   1.059  -1.690  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.544   1.599  -2.923  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.650   2.754  -2.535  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.405   2.473  -2.199  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.704   1.306  -2.778  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.788   1.503  -2.621  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.481   0.167  -2.429  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.951   0.308  -2.577  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.406   0.498  -3.734  1.00  0.00           O  
HETATM   25  O5  UNL     1       3.823   0.240  -1.505  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.434   0.704  -0.234  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.028  -0.176   0.874  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.262   0.394   1.211  1.00  0.00           O  
HETATM   29  C23 UNL     1       6.471  -0.284   1.068  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.369  -1.451   0.613  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.752   0.344   1.432  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.957  -0.493   1.192  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.189  -0.899  -0.223  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.358   0.279  -1.155  1.00  0.00           C  
HETATM   35  C28 UNL     1      10.528   1.147  -0.771  1.00  0.00           C  
HETATM   36  C29 UNL     1      11.841   0.410  -0.789  1.00  0.00           C  
HETATM   37  C30 UNL     1      12.917   1.390  -0.387  1.00  0.00           C  
HETATM   38  C31 UNL     1      14.281   0.772  -0.369  1.00  0.00           C  
HETATM   39  C32 UNL     1      14.361  -0.383   0.606  1.00  0.00           C  
HETATM   40  C33 UNL     1      15.794  -0.918   0.526  1.00  0.00           C  
HETATM   41  C34 UNL     1      14.119   0.045   2.017  1.00  0.00           C  
HETATM   42  C35 UNL     1       3.037  -0.228   1.986  1.00  0.00           C  
HETATM   43  O8  UNL     1       2.147  -1.290   1.711  1.00  0.00           O  
HETATM   44  P1  UNL     1       1.175  -1.575   3.079  1.00  0.00           P  
HETATM   45  O9  UNL     1       2.086  -1.669   4.257  1.00  0.00           O  
HETATM   46  O10 UNL     1       0.127  -0.242   3.206  1.00  0.00           O  
HETATM   47  O11 UNL     1       0.328  -3.008   2.825  1.00  0.00           O  
HETATM   48  P2  UNL     1      -0.439  -2.990   1.318  1.00  0.00           P  
HETATM   49  O12 UNL     1       0.140  -1.860   0.487  1.00  0.00           O  
HETATM   50  O13 UNL     1      -0.151  -4.483   0.543  1.00  0.00           O  
HETATM   51  O14 UNL     1      -2.091  -2.768   1.593  1.00  0.00           O  
HETATM   52  C36 UNL     1      -2.801  -2.516   0.429  1.00  0.00           C  
HETATM   53  C37 UNL     1      -3.097  -1.017   0.272  1.00  0.00           C  
HETATM   54  O15 UNL     1      -4.329  -0.888  -0.290  1.00  0.00           O  
HETATM   55  C38 UNL     1      -4.300  -0.421  -1.606  1.00  0.00           C  
HETATM   56  N1  UNL     1      -5.379  -1.047  -2.340  1.00  0.00           N  
HETATM   57  C39 UNL     1      -5.572  -0.810  -3.644  1.00  0.00           C  
HETATM   58  C40 UNL     1      -6.594  -1.410  -4.336  1.00  0.00           C  
HETATM   59  C41 UNL     1      -7.448  -2.278  -3.693  1.00  0.00           C  
HETATM   60  N2  UNL     1      -8.523  -2.927  -4.366  1.00  0.00           N  
HETATM   61  N3  UNL     1      -7.207  -2.479  -2.386  1.00  0.00           N  
HETATM   62  C42 UNL     1      -6.216  -1.891  -1.731  1.00  0.00           C  
HETATM   63  O16 UNL     1      -6.105  -2.174  -0.496  1.00  0.00           O  
HETATM   64  C43 UNL     1      -3.071  -0.316   1.608  1.00  0.00           C  
HETATM   65  O17 UNL     1      -2.403   0.909   1.573  1.00  0.00           O  
HETATM   66  C44 UNL     1      -4.314  -0.349   2.393  1.00  0.00           C  
HETATM   67  O18 UNL     1      -3.991   0.021   3.713  1.00  0.00           O  
HETATM   68  H1  UNL     1     -13.376   2.749   0.304  1.00  0.00           H  
HETATM   69  H2  UNL     1     -13.509   1.158  -0.527  1.00  0.00           H  
HETATM   70  H3  UNL     1     -12.168   2.275  -0.911  1.00  0.00           H  
HETATM   71  H4  UNL     1     -11.264   2.058   1.377  1.00  0.00           H  
HETATM   72  H5  UNL     1     -12.595   0.923   1.807  1.00  0.00           H  
HETATM   73  H6  UNL     1     -11.873  -0.589  -0.009  1.00  0.00           H  
HETATM   74  H7  UNL     1     -10.573   0.516  -0.496  1.00  0.00           H  
HETATM   75  H8  UNL     1     -10.899  -0.976   2.167  1.00  0.00           H  
HETATM   76  H9  UNL     1      -9.758  -1.405   0.885  1.00  0.00           H  
HETATM   77  H10 UNL     1      -8.647   0.906   1.210  1.00  0.00           H  
HETATM   78  H11 UNL     1      -9.835   1.195   2.527  1.00  0.00           H  
HETATM   79  H12 UNL     1      -7.874  -1.153   2.511  1.00  0.00           H  
HETATM   80  H13 UNL     1      -8.514  -1.189   4.686  1.00  0.00           H  
HETATM   81  H14 UNL     1      -7.726   1.228   4.464  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.534   1.703   3.643  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.321  -0.388   1.557  1.00  0.00           H  
HETATM   84  H17 UNL     1      -6.839   0.577  -0.372  1.00  0.00           H  
HETATM   85  H18 UNL     1      -7.020   2.306  -0.135  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.285   2.874  -1.533  1.00  0.00           H  
HETATM   87  H20 UNL     1      -6.366   2.313  -3.262  1.00  0.00           H  
HETATM   88  H21 UNL     1      -3.602   1.446  -0.822  1.00  0.00           H  
HETATM   89  H22 UNL     1      -4.299   2.080  -3.613  1.00  0.00           H  
HETATM   90  H23 UNL     1      -2.898   0.866  -3.431  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.000   3.780  -2.526  1.00  0.00           H  
HETATM   92  H25 UNL     1      -0.919   3.143  -1.475  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.956   0.354  -2.287  1.00  0.00           H  
HETATM   94  H27 UNL     1      -0.899   1.203  -3.875  1.00  0.00           H  
HETATM   95  H28 UNL     1       1.214   1.960  -3.547  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.046   2.155  -1.769  1.00  0.00           H  
HETATM   97  H30 UNL     1       1.159  -0.573  -3.194  1.00  0.00           H  
HETATM   98  H31 UNL     1       1.253  -0.257  -1.448  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.348   0.821  -0.111  1.00  0.00           H  
HETATM  100  H33 UNL     1       3.859   1.747  -0.147  1.00  0.00           H  
HETATM  101  H34 UNL     1       4.197  -1.207   0.498  1.00  0.00           H  
HETATM  102  H35 UNL     1       7.854   1.371   0.987  1.00  0.00           H  
HETATM  103  H36 UNL     1       7.716   0.544   2.543  1.00  0.00           H  
HETATM  104  H37 UNL     1       8.835  -1.430   1.787  1.00  0.00           H  
HETATM  105  H38 UNL     1       9.829   0.024   1.646  1.00  0.00           H  
HETATM  106  H39 UNL     1      10.068  -1.578  -0.254  1.00  0.00           H  
HETATM  107  H40 UNL     1       8.337  -1.499  -0.580  1.00  0.00           H  
HETATM  108  H41 UNL     1       8.451   0.894  -1.088  1.00  0.00           H  
HETATM  109  H42 UNL     1       9.455  -0.093  -2.175  1.00  0.00           H  
HETATM  110  H43 UNL     1      10.379   1.618   0.205  1.00  0.00           H  
HETATM  111  H44 UNL     1      10.596   1.949  -1.542  1.00  0.00           H  
HETATM  112  H45 UNL     1      11.860  -0.468  -0.127  1.00  0.00           H  
HETATM  113  H46 UNL     1      12.067   0.071  -1.831  1.00  0.00           H  
HETATM  114  H47 UNL     1      12.914   2.271  -1.033  1.00  0.00           H  
HETATM  115  H48 UNL     1      12.674   1.732   0.652  1.00  0.00           H  
HETATM  116  H49 UNL     1      14.592   0.485  -1.380  1.00  0.00           H  
HETATM  117  H50 UNL     1      14.992   1.551  -0.009  1.00  0.00           H  
HETATM  118  H51 UNL     1      13.697  -1.212   0.352  1.00  0.00           H  
HETATM  119  H52 UNL     1      15.888  -1.911   0.980  1.00  0.00           H  
HETATM  120  H53 UNL     1      16.423  -0.137   1.023  1.00  0.00           H  
HETATM  121  H54 UNL     1      16.061  -0.888  -0.552  1.00  0.00           H  
HETATM  122  H55 UNL     1      14.869   0.792   2.353  1.00  0.00           H  
HETATM  123  H56 UNL     1      13.076   0.390   2.183  1.00  0.00           H  
HETATM  124  H57 UNL     1      14.250  -0.851   2.664  1.00  0.00           H  
HETATM  125  H58 UNL     1       2.395   0.671   2.067  1.00  0.00           H  
HETATM  126  H59 UNL     1       3.498  -0.499   2.979  1.00  0.00           H  
HETATM  127  H60 UNL     1       0.691   0.558   3.312  1.00  0.00           H  
HETATM  128  H61 UNL     1      -0.639  -4.486  -0.306  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.212  -2.898  -0.439  1.00  0.00           H  
HETATM  130  H63 UNL     1      -3.722  -3.118   0.476  1.00  0.00           H  
HETATM  131  H64 UNL     1      -2.264  -0.647  -0.367  1.00  0.00           H  
HETATM  132  H65 UNL     1      -3.352  -0.831  -2.054  1.00  0.00           H  
HETATM  133  H66 UNL     1      -4.917  -0.132  -4.190  1.00  0.00           H  
HETATM  134  H67 UNL     1      -6.773  -1.234  -5.396  1.00  0.00           H  
HETATM  135  H68 UNL     1      -8.511  -3.169  -5.373  1.00  0.00           H  
HETATM  136  H69 UNL     1      -9.365  -3.169  -3.811  1.00  0.00           H  
HETATM  137  H70 UNL     1      -2.334  -0.964   2.217  1.00  0.00           H  
HETATM  138  H71 UNL     1      -1.656   0.835   0.956  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.588  -1.449   2.504  1.00  0.00           H  
HETATM  140  H73 UNL     1      -3.309   0.711   3.696  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7    8   79
CONECT    7   80
CONECT    8    9    9   81
CONECT    9   10   82
CONECT   10   11   66   83
CONECT   11   12   12   13
CONECT   13   14   84   85
CONECT   14   15   16   86
CONECT   15   87
CONECT   16   17   55   88
CONECT   17   18   89   90
CONECT   18   19   19   91
CONECT   19   20   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   99  100
CONECT   27   28   42  101
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40   41  118
CONECT   40  119  120  121
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  127
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  128
CONECT   51   52
CONECT   52   53  129  130
CONECT   53   54   64  131
CONECT   54   55
CONECT   55   56  132
CONECT   56   57   62
CONECT   57   58   58  133
CONECT   58   59  134
CONECT   59   60   61   61
CONECT   60  135  136
CONECT   61   62
CONECT   62   63   63
CONECT   64   65   66  137
CONECT   65  138
CONECT   66   67  139
CONECT   67  140
END
Download

SMILES for HMDB0293286 (CDP-DG(PGD2/i-12:0))

CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCC\C=C/C[C@@H]([C@@H](O)CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC(C)C
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INCHI for HMDB0293286 (CDP-DG(PGD2/i-12:0))

InChI=1S/C44H73N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-14-10-11-15-20-39(51)60-27-32(63-40(52)21-16-9-7-6-8-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h10,14,22-25,30-34,36-37,41-43,48,50,53-54H,4-9,11-13,15-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b14-10-,23-22-/t31-,32+,33-,34-,36-,37+,41-,42?,43+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,9R,16E,19S,20S,23R,24S,27R)-4,6,20,24,25-Pentahydroxy-27-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-23-[(3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4,6-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 10-methylundecanoic acidGenerator
Chemical FormulaC44H73N3O18P2
Average Molecular Weight994.019
Monoisotopic Molecular Weight993.436436519
IUPAC Name(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 10-methylundecanoate
Traditional Name(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCC\C=C/C[C@@H]([C@@H](O)CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C44H73N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-14-10-11-15-20-39(51)60-27-32(63-40(52)21-16-9-7-6-8-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h10,14,22-25,30-34,36-37,41-43,48,50,53-54H,4-9,11-13,15-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b14-10-,23-22-/t31-,32+,33-,34-,36-,37+,41-,42?,43+/m0/s1
InChI KeyLNSRWSXTIGSWGJ-FFGQOINQSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.19ALOGPS
logP4.44ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area320.8 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity243.95 m³·mol⁻¹ChemAxon
Polarizability102.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+296.53932859911
AllCCS[M+H-H2O]+296.87132859911
AllCCS[M+Na]+296.0932859911
AllCCS[M+NH4]+296.19632859911
AllCCS[M-H]-295.71432859911
AllCCS[M+Na-2H]-302.54332859911
AllCCS[M+HCOO]-309.99832859911
DeepCCS[M+H]+289.32230932474
DeepCCS[M-H]-287.42730932474
DeepCCS[M-2H]-321.38530932474
DeepCCS[M+Na]+295.39330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 10V, Positive-QTOFsplash10-06tf-1300000009-b88feeba8279ddc134e42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 20V, Positive-QTOFsplash10-0bt9-9200000033-b255d76ea80a5839f1fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 40V, Positive-QTOFsplash10-0a4l-9300000000-0d1fd01cb73c75818b022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 10V, Negative-QTOFsplash10-00dl-0000000029-8886e249ab9b4e79e6c92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 20V, Negative-QTOFsplash10-01vo-0300000149-cf1ff0c6f4267d0821552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGD2/i-12:0) 40V, Negative-QTOFsplash10-03gi-8900005814-a8984190873bec0e6d5e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]