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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:38:01 UTC

Update Date

2021-09-24 08:38:01 UTC

HMDB ID

HMDB0304286

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-N-dimethylethanolamine

Description

({[3,4-dihydroxy-5-(4-imino-2-oxido-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)[2-(dimethylamino)ethyl]oxidaniumyl belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on ({[3,4-dihydroxy-5-(4-imino-2-oxido-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)[2-(dimethylamino)ethyl]oxidaniumyl.

Structure

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


  Mrv1533005141512342D          

 30 31  0  0  0  0            999 V2000
   -1.7244   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -7.7790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0100   -6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -8.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -7.7790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -7.0645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5624   -7.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -7.7790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -7.0645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9913   -8.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -7.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -8.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -9.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -9.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -9.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -8.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -7.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   -7.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079   -8.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -8.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -9.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 29  1  0  0  0  0
M  CHG  3   2   1   9  -1  13  -1
M  RAD  1   2   2
M  END

HMDB0304286
     RDKit          3D
CDP-N-dimethylethanolamine
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0378    1.7711    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    0.3568    0.5765 N   0  0  0  0  0  3  0  0  0  0  0  0
    7.5925   -0.2985   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0066    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.3360   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0503   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.3005   -2.2395 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6279   -0.1282   -3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.9708   -2.3722 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2461   -0.5556   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.9342   -1.4929 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3918   -2.0154   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -3.3483   -2.4110 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2175   -1.8716   -0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.5885   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5268    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.7979    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.5736    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.5070    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -1.3360    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.2632    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3965   -0.3318   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6745   -0.2698   -1.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.4653   -1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.3982   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.1826   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.6425    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    1.7326    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8858    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.2912    2.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    2.3055    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    1.9174    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.2041   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.0904   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.3981   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.0888   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -1.0938    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5307    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1154   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.4349   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.4593    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.1886   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.1933    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -1.4561    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.0725    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174   -1.9069    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5306   -0.6679   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    0.1887   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.4519    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    2.5070    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.5999    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.9120    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  3   2   1   9  -1  13  -1
M  RAD  1   2   2
M  END


  Mrv1533005141512342D          

 30 31  0  0  0  0            999 V2000
   -1.7244   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -7.7790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0100   -6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -8.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -7.7790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -7.0645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5624   -7.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -7.7790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -7.0645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9913   -8.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -8.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -7.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -8.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -9.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -9.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -9.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -8.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -7.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   -7.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079   -8.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -8.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -9.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 29  1  0  0  0  0
M  CHG  3   2   1   9  -1  13  -1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
HMDB0304286

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/q+1/p-2

> <INCHI_KEY>
GAEJDVMRVUVISL-UHFFFAOYSA-L

> <FORMULA>
C13H22N4O11P2

> <MOLECULAR_WEIGHT>
472.284

> <EXACT_MASS>
472.07658012

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4031602558352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}ethyl)dimethylazaniumyl

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-6.22725044880508

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2610883888688247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8521210914717798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03213693306517551

> <JCHEM_POLAR_SURFACE_AREA>
229.92000000000002

> <JCHEM_REFRACTIVITY>
96.5486

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]ethyl}dimethylammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304286
     RDKit          3D
CDP-N-dimethylethanolamine
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0378    1.7711    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    0.3568    0.5765 N   0  0  0  0  0  3  0  0  0  0  0  0
    7.5925   -0.2985   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0066    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.3360   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0503   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.3005   -2.2395 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6279   -0.1282   -3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.9708   -2.3722 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2461   -0.5556   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.9342   -1.4929 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3918   -2.0154   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -3.3483   -2.4110 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2175   -1.8716   -0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.5885   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5268    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.7979    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.5736    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.5070    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -1.3360    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.2632    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3965   -0.3318   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6745   -0.2698   -1.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.4653   -1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.3982   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.1826   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.6425    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    1.7326    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8858    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.2912    2.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    2.3055    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    1.9174    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.2041   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.0904   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.3981   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.0888   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -1.0938    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5307    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1154   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.4349   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.4593    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.1886   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.1933    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -1.4561    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.0725    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174   -1.9069    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5306   -0.6679   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    0.1887   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.4519    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    2.5070    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.5999    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.9120    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  3   2   1   9  -1  13  -1
M  RAD  1   2   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -3.219 -15.291   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.885 -14.521   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -1.885 -12.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.552 -15.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.782 -14.521   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.116 -15.291   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       3.449 -14.521   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       4.219 -15.854   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.679 -13.187   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       4.783 -13.751   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       6.117 -14.521   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       5.347 -15.854   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.887 -13.187   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       7.450 -15.291   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.784 -14.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.118 -15.291   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.525 -14.664   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.555 -15.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.785 -17.143   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.412 -18.549   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.279 -16.822   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.134 -17.853   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.087 -15.648   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      14.713 -14.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.245 -14.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.150 -15.326   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      18.681 -15.165   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      16.523 -16.733   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.992 -16.894   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.366 -18.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   16                                                  
CONECT   22   21                                                            
CONECT   23   18   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   23                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0304286
HETATM    1  C1  UNL     1       7.038   1.771   0.571  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.784   0.357   0.577  1.00  0.00           N1+
HETATM    3  C2  UNL     1       7.593  -0.299  -0.404  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.396   0.007   0.494  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.762   0.336  -0.834  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.426  -0.050  -0.781  1.00  0.00           O  
HETATM    7  P1  UNL     1       2.690   0.300  -2.240  1.00  0.00           P  
HETATM    8  O2  UNL     1       3.628  -0.128  -3.347  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.458   1.971  -2.372  1.00  0.00           O1-
HETATM   10  O4  UNL     1       1.246  -0.556  -2.450  1.00  0.00           O  
HETATM   11  P2  UNL     1       1.188  -1.934  -1.493  1.00  0.00           P  
HETATM   12  O5  UNL     1       2.392  -2.015  -0.564  1.00  0.00           O  
HETATM   13  O6  UNL     1       1.122  -3.348  -2.411  1.00  0.00           O1-
HETATM   14  O7  UNL     1      -0.218  -1.872  -0.537  1.00  0.00           O  
HETATM   15  C5  UNL     1      -0.312  -0.588  -0.001  1.00  0.00           C  
HETATM   16  C6  UNL     1      -1.540  -0.527   0.841  1.00  0.00           C  
HETATM   17  O8  UNL     1      -2.691  -0.798   0.081  1.00  0.00           O  
HETATM   18  C7  UNL     1      -3.681  -0.574   1.039  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.976  -0.507   0.407  1.00  0.00           N  
HETATM   20  C8  UNL     1      -5.958  -1.336   0.795  1.00  0.00           C  
HETATM   21  C9  UNL     1      -7.190  -1.263   0.183  1.00  0.00           C  
HETATM   22  C10 UNL     1      -7.396  -0.332  -0.826  1.00  0.00           C  
HETATM   23  N3  UNL     1      -8.674  -0.270  -1.445  1.00  0.00           N  
HETATM   24  N4  UNL     1      -6.370   0.465  -1.162  1.00  0.00           N  
HETATM   25  C11 UNL     1      -5.166   0.398  -0.568  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.216   1.183  -0.925  1.00  0.00           O  
HETATM   27  C12 UNL     1      -3.301   0.642   1.817  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.115   1.733   1.647  1.00  0.00           O  
HETATM   29  C13 UNL     1      -1.869   0.886   1.319  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.028   1.291   2.345  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.397   2.306   1.313  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.086   1.917   0.913  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.958   2.204  -0.435  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.298   0.090  -1.409  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.563  -1.398  -0.333  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.644   0.089  -0.265  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.327  -1.094   0.662  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.816   0.531   1.285  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.291  -0.115  -1.682  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.818   1.435  -0.965  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.586  -0.459   0.647  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.371   0.189  -0.791  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.496  -1.193   1.720  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.665  -1.456   1.738  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.805  -2.073   1.588  1.00  0.00           H  
HETATM   46  H16 UNL     1      -8.017  -1.907   0.455  1.00  0.00           H  
HETATM   47  H17 UNL     1      -9.531  -0.668  -1.010  1.00  0.00           H  
HETATM   48  H18 UNL     1      -8.816   0.189  -2.385  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.212   0.452   2.912  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.652   2.507   2.095  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.882   1.600   0.484  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.359   1.912   1.918  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7
CONECT    7    8    8    9   10
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17   29   43
CONECT   17   18
CONECT   18   19   27   44
CONECT   19   20   25
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   24   24
CONECT   23   47   48
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   52
END

HMDB0304286
     RDKit          3D
CDP-N-dimethylethanolamine
 52 53  0  0  0  0  0  0  0  0999 V2000
    7.0378    1.7711    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843    0.3568    0.5765 N   0  0  0  0  0  3  0  0  0  0  0  0
    7.5925   -0.2985   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0066    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.3360   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0503   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.3005   -2.2395 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6279   -0.1282   -3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.9708   -2.3722 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2461   -0.5556   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.9342   -1.4929 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3918   -2.0154   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -3.3483   -2.4110 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2175   -1.8716   -0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.5885   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.5268    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.7979    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.5736    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.5070    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -1.3360    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.2632    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3965   -0.3318   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6745   -0.2698   -1.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.4653   -1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.3982   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.1826   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.6425    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    1.7326    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8858    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.2912    2.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    2.3055    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    1.9174    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.2041   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.0904   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -1.3981   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.0888   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -1.0938    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5307    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1154   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.4349   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -0.4593    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.1886   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.1933    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -1.4561    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.0725    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174   -1.9069    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5306   -0.6679   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157    0.1887   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.4519    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    2.5070    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.5999    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.9120    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 16  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  CHG  3   2   1   9  -1  13  -1
M  RAD  1   2   2
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂N₄O₁₁P₂

Average Molecular Weight

472.284

Monoisotopic Molecular Weight

472.07658012

IUPAC Name

(2-{[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}ethyl)dimethylazaniumyl

Traditional Name

{2-[({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]ethyl}dimethylammonio

CAS Registry Number

Not Available

SMILES

C[N+](C)CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/q+1/p-2

InChI Key

GAEJDVMRVUVISL-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Phosphoric acid ester
Monosaccharide
Pyrimidine
Imidolactam
Alkyl phosphate
Organic phosphoric acid derivative
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD4FS-1 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis (PathBank: SMP0014205)
Phosphatidylcholine Biosynthesis PC(16:0/16:0) (PathBank: SMP0063808)
Phosphatidylcholine Biosynthesis PC(16:0/18:0) (PathBank: SMP0063809)
Phosphatidylcholine Biosynthesis PC(16:0/18:1(9Z)) (PathBank: SMP0063820)
Phosphatidylcholine Biosynthesis PC(16:0/18:1(11Z)) (PathBank: SMP0063821)
Phosphatidylcholine Biosynthesis PC(16:0/18:2(9Z,12Z)) (PathBank: SMP0063822)
Phosphatidylcholine Biosynthesis PC(16:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0063823)
Phosphatidylcholine Biosynthesis PC(16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0063824)
Phosphatidylcholine Biosynthesis PC(16:0/20:0) (PathBank: SMP0063825)
Phosphatidylcholine Biosynthesis PC(16:0/20:1(11Z)) (PathBank: SMP0063826)
Phosphatidylcholine Biosynthesis PC(16:0/20:1(13Z)) (PathBank: SMP0063827)
Phosphatidylcholine Biosynthesis PC(16:0/22:0) (PathBank: SMP0063828)
Phosphatidylcholine Biosynthesis PC(16:0/22:1(13Z)) (PathBank: SMP0063829)
Phosphatidylcholine Biosynthesis PC(18:0/18:0) (PathBank: SMP0063830)
Phosphatidylcholine Biosynthesis PC(18:0/18:1(9Z)) (PathBank: SMP0063831)
Phosphatidylcholine Biosynthesis PC(18:0/18:1(11Z)) (PathBank: SMP0063832)
Phosphatidylcholine Biosynthesis PC(18:0/18:2(9Z,12Z)) (PathBank: SMP0063833)
Phosphatidylcholine Biosynthesis PC(18:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0063834)
Phosphatidylcholine Biosynthesis PC(18:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0063835)
Phosphatidylcholine Biosynthesis PC(18:0/20:0) (PathBank: SMP0063836)
Phosphatidylcholine Biosynthesis PC(18:0/20:1(11Z)) (PathBank: SMP0063837)
Phosphatidylcholine Biosynthesis PC(18:0/20:1(13Z)) (PathBank: SMP0063838)
Phosphatidylcholine Biosynthesis PC(18:0/22:0) (PathBank: SMP0063839)
Phosphatidylcholine Biosynthesis PC(18:0/22:1(13Z)) (PathBank: SMP0063840)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/18:1(9Z)) (PathBank: SMP0063841)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/18:1(11Z)) (PathBank: SMP0063842)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/18:2(9Z,12Z)) (PathBank: SMP0063843)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/18:3(6Z,9Z,12Z)) (PathBank: SMP0063844)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/18:3(9Z,12Z,15Z)) (PathBank: SMP0063845)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/20:0) (PathBank: SMP0063846)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/20:1(11Z)) (PathBank: SMP0063847)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/20:1(13Z)) (PathBank: SMP0063848)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/22:0) (PathBank: SMP0063849)
Phosphatidylcholine Biosynthesis PC(18:1(9Z)/22:1(13Z)) (PathBank: SMP0063850)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:1(11Z)) (PathBank: SMP0063851)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:2(9Z,12Z)) (PathBank: SMP0063852)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:3(6Z,9Z,12Z)) (PathBank: SMP0063853)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/18:3(9Z,12Z,15Z)) (PathBank: SMP0063854)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:0) (PathBank: SMP0063855)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:1(11Z)) (PathBank: SMP0063856)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/20:1(13Z)) (PathBank: SMP0063857)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/22:0) (PathBank: SMP0063858)
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/22:1(13Z)) (PathBank: SMP0063859)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/18:2(9Z,12Z)) (PathBank: SMP0063860)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) (PathBank: SMP0063861)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) (PathBank: SMP0063862)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/20:0) (PathBank: SMP0063863)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/20:1(11Z)) (PathBank: SMP0063864)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/20:1(13Z)) (PathBank: SMP0063865)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/22:0) (PathBank: SMP0063866)
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/22:1(13Z)) (PathBank: SMP0063867)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) (PathBank: SMP0063868)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)) (PathBank: SMP0063869)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/20:0) (PathBank: SMP0063870)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/20:1(11Z)) (PathBank: SMP0063871)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/20:1(13Z)) (PathBank: SMP0063872)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/22:0) (PathBank: SMP0063873)
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/22:1(13Z)) (PathBank: SMP0063874)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) (PathBank: SMP0063875)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/20:0) (PathBank: SMP0063876)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/20:1(11Z)) (PathBank: SMP0063877)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/20:1(13Z)) (PathBank: SMP0063878)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/22:0) (PathBank: SMP0063879)
Phosphatidylcholine Biosynthesis PC(18:3(9Z,12Z,15Z)/22:1(13Z)) (PathBank: SMP0063880)
Phosphatidylcholine Biosynthesis PC(20:0/20:0) (PathBank: SMP0063881)
Phosphatidylcholine Biosynthesis PC(20:0/20:1(11Z)) (PathBank: SMP0063882)
Phosphatidylcholine Biosynthesis PC(20:0/20:1(13Z)) (PathBank: SMP0063883)
Phosphatidylcholine Biosynthesis PC(20:0/22:0) (PathBank: SMP0063884)
Phosphatidylcholine Biosynthesis PC(20:0/22:1(13Z)) (PathBank: SMP0063885)
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/20:1(11Z)) (PathBank: SMP0063886)
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/20:1(13Z)) (PathBank: SMP0063887)
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/22:0) (PathBank: SMP0063888)
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/22:1(13Z)) (PathBank: SMP0063889)
Phosphatidylcholine Biosynthesis PC(20:1(13Z)/20:1(13Z)) (PathBank: SMP0063890)
Phosphatidylcholine Biosynthesis PC(20:1(13Z)/22:0) (PathBank: SMP0063891)
Phosphatidylcholine Biosynthesis PC(20:1(13Z)/22:1(13Z)) (PathBank: SMP0063892)
Phosphatidylcholine Biosynthesis PC(22:0/22:0) (PathBank: SMP0063893)
Phosphatidylcholine Biosynthesis PC(22:0/22:1(13Z)) (PathBank: SMP0063894)
Phosphatidylcholine Biosynthesis PC(22:1(13Z)/22:1(13Z)) (PathBank: SMP0063895)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-6.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	229.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.55 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	198.306	32859911
AllCCS	[M+H-H2O]+	196.386	32859911
AllCCS	[M+Na]+	200.557	32859911
AllCCS	[M+NH4]+	200.058	32859911
AllCCS	[M-H]-	191.445	32859911
AllCCS	[M+Na-2H]-	191.566	32859911
AllCCS	[M+HCOO]-	191.846	32859911
DeepCCS	[M+H]+	193.913	30932474
DeepCCS	[M-H]-	191.522	30932474
DeepCCS	[M-2H]-	225.651	30932474
DeepCCS	[M+Na]+	200.879	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CDP-N-dimethylethanolamine,1TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	3383.6	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	3305.6	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	5323.9	Standard polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	3396.8	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	3300.4	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	5317.8	Standard polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	3424.4	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	3417.0	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	5303.7	Standard polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3334.2	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3310.2	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4936.0	Standard polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3398.8	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3415.8	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4844.2	Standard polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3403.2	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3402.6	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4839.1	Standard polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	3392.7	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	3580.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	4872.4	Standard polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3364.0	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3412.4	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4452.4	Standard polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3347.1	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3554.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4464.6	Standard polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3347.6	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3536.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4460.1	Standard polar	33892256
CDP-N-dimethylethanolamine,4TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.3	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,4TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3496.8	Standard non polar	33892256
CDP-N-dimethylethanolamine,4TMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4137.3	Standard polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3610.9	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3523.3	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5298.9	Standard polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3612.9	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3516.9	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5290.2	Standard polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3707.0	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3623.7	Standard non polar	33892256
CDP-N-dimethylethanolamine,1TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	5225.0	Standard polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3759.8	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3676.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4973.2	Standard polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3866.0	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3801.6	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4845.4	Standard polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3870.3	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3782.8	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4840.8	Standard polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3807.6	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3908.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,2TBDMS,isomer #4	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	4818.7	Standard polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4012.8	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3908.6	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #1	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4524.5	Standard polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3950.6	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4039.7	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #2	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4505.3	Standard polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3958.1	Semi standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4017.5	Standard non polar	33892256
CDP-N-dimethylethanolamine,3TBDMS,isomer #3	C[N+](C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4502.2	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030720

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for CDP-N-dimethylethanolamine (HMDB0304286)

MOL for HMDB0304286 (CDP-N-dimethylethanolamine)

3D MOL for HMDB0304286 (CDP-N-dimethylethanolamine)

3D SDF for HMDB0304286 (CDP-N-dimethylethanolamine)

3D-SDF for HMDB0304286 (CDP-N-dimethylethanolamine)

PDB for HMDB0304286 (CDP-N-dimethylethanolamine)

3D PDB for HMDB0304286 (CDP-N-dimethylethanolamine)

SMILES for HMDB0304286 (CDP-N-dimethylethanolamine)

INCHI for HMDB0304286 (CDP-N-dimethylethanolamine)

Structure for HMDB0304286 (CDP-N-dimethylethanolamine)

3D Structure for HMDB0304286 (CDP-N-dimethylethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized