MiMeDB: Showing metabocard for CDP-1,2-ditetradecanoylglycerol (MMDBc0031601)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:57 UTC

Update Date

2022-08-31 18:22:23 UTC

Metabolite ID

MMDBc0031601

Metabolite Identification

Common Name

CDP-1,2-ditetradecanoylglycerol

Description

Cdp-1,2-ditetradecanoylglycerol belongs to the class of CDP-Diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    3.4943   15.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   15.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   15.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   15.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   15.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   16.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   17.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   16.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400   16.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   17.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2700   17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   16.8700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   17.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   16.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   16.1555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   16.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   15.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   15.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   15.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   14.7266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2200   14.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5825   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4075   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8200   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0575    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8825    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2950    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   18.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150   19.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.9970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4920   18.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END


  Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    3.4943   15.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   15.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   15.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   15.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   15.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   16.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   17.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   16.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400   16.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   17.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2700   17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   16.8700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   17.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   16.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   16.1555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   16.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   15.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   15.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   15.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   14.7266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2200   14.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5825   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4075   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8200   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0575    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8825    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2950    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   18.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150   19.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.9970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4920   18.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031601

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1

> <INCHI_KEY>
ICFWXMWHAMIZGF-WNAWUNHNSA-N

> <FORMULA>
C40H73N3O15P2

> <MOLECULAR_WEIGHT>
897.9662

> <EXACT_MASS>
897.451691705

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
95.51290037466455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
7.504104253423163

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
221.80650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  N   UNK     0       6.523  28.434   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.277  29.339   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.870  28.712   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.624  29.618   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.217  28.991   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.785  31.149   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.192  31.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.438  30.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.539  32.054   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.075  31.578   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.831  32.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.371  32.824   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.141  31.491   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -4.681  31.491   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.681  33.031   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.681  29.951   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.221  31.491   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -6.991  30.157   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -8.324  30.927   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.657  29.387   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.761  28.823   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.301  28.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.071  27.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.611  27.490   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.381  26.156   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.921  26.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.691  27.490   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.691  24.822   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.231  24.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.001  23.489   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.541  23.489   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.311  22.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.851  22.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.621  20.821   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.161  20.821   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.931  19.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.471  19.488   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.241  18.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.781  18.154   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.551  16.820   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.301  26.156   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.761  26.156   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.991  27.490   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.991  24.822   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.451  24.822   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.681  23.489   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.141  23.489   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.371  22.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.831  22.155   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.061  20.821   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.479  20.821   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.249  19.488   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.789  19.488   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.559  18.154   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.099  18.154   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.869  16.820   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.075  34.070   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.401  35.535   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.539  33.594   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.785  34.500   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   59                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
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   41                                                  
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   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   23   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   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                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   11   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    9   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

Synonyms

Value	Source
1,2-Dimyristoyl-sn-glycero-3-cytidine 5'-diphosphate	ChEBI
CDP-1,2-Dimyristoyl-sn-glycerol	ChEBI
CDP-1,2-Dimyristoylglycerol	ChEBI
CDP-1,2-Ditetradecanoyl-sn-glycerol	ChEBI
CDP-DG(14:0/14:0)	ChEBI
1,2-Dimyristoyl-sn-glycero-3-cytidine 5'-diphosphoric acid	Generator
CDP-1,2-Ditetradecanoylglycerol	ChEBI
1,2-Ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphoric acid	Generator

Molecular Formula

C₄₀H₇₃N₃O₁₅P₂

Average Mass

897.9662

Monoisotopic Mass

897.451691705

IUPAC Name

[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(tetradecanoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1

InChI Key

ICFWXMWHAMIZGF-WNAWUNHNSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-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
Pentose monosaccharide
Aminopyrimidine
Fatty acid ester
Pyrimidone
Monoalkyl phosphate
Imidolactam
Pyrimidine
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Dicarboxylic acid or derivatives
Hydropyrimidine
Organic phosphoric acid derivative
Monosaccharide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Amine
Carbonyl group
Primary amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.87	ALOGPS
logP	7.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	221.81 m³·mol⁻¹	ChemAxon
Polarizability	95.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910001010-ecbb358e9af53e51dc7d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910001000-73649d8e7309db38e43b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2920100000-bd5094fcbf7b39b66991	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0980004040-d3e651469b94517ac4bf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-4982303010-948dce304cc095395564	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vi-5911000000-33ab112a343594f46ffe	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-18388

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102515033

PDB ID

Not Available

ChEBI ID

103211

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for CDP-1,2-ditetradecanoylglycerol (MMDBc0031601)

MOL for #<Metabolite:0x00007fecfd2822f0>

3D MOL for #<Metabolite:0x00007fecfd2822f0>

3D SDF for #<Metabolite:0x00007fecfd2822f0>

3D-SDF for #<Metabolite:0x00007fecfd2822f0>

PDB for #<Metabolite:0x00007fecfd2822f0>

3D PDB for #<Metabolite:0x00007fecfd2822f0>

SMILES for #<Metabolite:0x00007fecfd2822f0>

INCHI for #<Metabolite:0x00007fecfd2822f0>

Structure for #<Metabolite:0x00007fecfd2822f0>

3D Structure for #<Metabolite:0x00007fecfd2822f0>