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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:38:28 UTC

Update Date

2021-09-24 08:38:28 UTC

HMDB ID

HMDB0304287

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-N-methylethanolamine

Description

1-[3,4-dihydroxy-5-({[hydroxy({hydroxy[2-(methylazanidyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-hydroxy-4-imino-4,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium) 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 1-[3,4-dihydroxy-5-({[hydroxy({hydroxy[2-(methylazanidyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-hydroxy-4-imino-4,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium).

Structure

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


  Mrv1533005141521412D          

 29 30  0  0  0  0            999 V2000
    0.0834   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7745   -7.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2034   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -7.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -5.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941   -7.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9146   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -7.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -7.4378    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.5124   -7.0253    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 26  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   6  -1  10  -1  28   1
M  END

HMDB0304287
     RDKit          3D
CDP-N-methylethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.7925   -0.5803   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    0.1908   -1.2282 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.8073   -0.0684   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    0.5922   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.3567   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.1043    1.1159 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4441    0.0538    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.1343    1.9514 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7184    2.0371    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1658   -0.6677 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6718    2.0192   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.2116   -1.0658 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3776    0.7380   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.1736   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.1689   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.7350   -1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.3981   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5347   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8142    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    0.0248    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616    1.1883   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    2.0798   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.4405   -0.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.6082   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.8590   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -1.7588    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.9791    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.3326    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -2.3146   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -0.7176   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    0.0212    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.5413    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    0.3852   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.1483   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    0.3448    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    1.7038   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.7011   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.9178   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6604    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -2.3361   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -1.7366    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968   -0.1863    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    1.8973   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    2.9778    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.8413    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.0908    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.0085    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.4706    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 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  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 15  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  CHG  3   2   1   8  -1  12  -1
M  RAD  1   2   3
M  END


  Mrv1533005141521412D          

 29 30  0  0  0  0            999 V2000
    0.0834   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7745   -7.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2034   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -7.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -5.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941   -7.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9146   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -7.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -7.4378    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.5124   -7.0253    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 26  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   6  -1  10  -1  28   1
M  END
> <DATABASE_ID>
HMDB0304287

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/q+1/p-2

> <INCHI_KEY>
GWHZSYQFQFYTRU-UHFFFAOYSA-L

> <FORMULA>
C12H19N4O11P2

> <MOLECULAR_WEIGHT>
457.249

> <EXACT_MASS>
457.053105024

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.312697193903915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-4.650934988875947

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.260489993169185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8514815185406954

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03214555323115409

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999997

> <JCHEM_REFRACTIVITY>
90.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304287
     RDKit          3D
CDP-N-methylethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.7925   -0.5803   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    0.1908   -1.2282 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.8073   -0.0684   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    0.5922   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.3567   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.1043    1.1159 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4441    0.0538    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.1343    1.9514 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7184    2.0371    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1658   -0.6677 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6718    2.0192   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.2116   -1.0658 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3776    0.7380   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.1736   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.1689   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.7350   -1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.3981   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5347   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8142    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    0.0248    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616    1.1883   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    2.0798   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.4405   -0.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.6082   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.8590   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -1.7588    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.9791    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.3326    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -2.3146   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -0.7176   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    0.0212    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.5413    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    0.3852   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.1483   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    0.3448    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    1.7038   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.7011   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.9178   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6604    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -2.3361   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -1.7366    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968   -0.1863    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    1.8973   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    2.9778    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.8413    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.0908    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.0085    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.4706    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 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  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 15  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  CHG  3   2   1   8  -1  12  -1
M  RAD  1   2   3
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       0.156 -13.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.178 -13.884   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.512 -13.114   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -3.845 -13.884   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -3.075 -15.218   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.615 -12.550   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -5.179 -14.654   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -6.513 -13.884   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -7.283 -15.218   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.743 -12.550   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -7.846 -13.114   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.180 -13.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.514 -13.114   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.921 -13.740   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.951 -12.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.181 -11.262   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.807  -9.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.675 -11.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.530 -10.552   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -14.483 -12.757   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -15.109 -14.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.641 -14.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.546 -13.079   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -19.077 -13.240   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -16.919 -11.672   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -15.388 -11.511   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.761 -10.104   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.489 -13.884   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       2.823 -13.114   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   13                                                  
CONECT   19   18                                                            
CONECT   20   15   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   20                                                  
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0304287
HETATM    1  C1  UNL     1       8.793  -0.580  -0.126  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.224   0.191  -1.228  1.00  0.00           N1+
HETATM    3  C2  UNL     1       6.807  -0.068  -1.296  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.122   0.592  -0.144  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.744   0.357  -0.186  1.00  0.00           O  
HETATM    6  P1  UNL     1       3.979   1.104   1.116  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.444   0.054   2.071  1.00  0.00           O  
HETATM    8  O3  UNL     1       5.033   2.134   1.951  1.00  0.00           O1-
HETATM    9  O4  UNL     1       2.718   2.037   0.509  1.00  0.00           O  
HETATM   10  P2  UNL     1       1.879   1.166  -0.668  1.00  0.00           P  
HETATM   11  O5  UNL     1       1.672   2.019  -1.920  1.00  0.00           O  
HETATM   12  O6  UNL     1       2.769  -0.212  -1.066  1.00  0.00           O1-
HETATM   13  O7  UNL     1       0.378   0.738  -0.026  1.00  0.00           O  
HETATM   14  C4  UNL     1      -0.454   0.174  -1.001  1.00  0.00           C  
HETATM   15  C5  UNL     1      -1.761  -0.169  -0.319  1.00  0.00           C  
HETATM   16  O8  UNL     1      -2.652  -0.735  -1.209  1.00  0.00           O  
HETATM   17  C6  UNL     1      -3.615  -1.398  -0.483  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.775  -0.535  -0.336  1.00  0.00           N  
HETATM   19  C7  UNL     1      -5.791  -0.814   0.501  1.00  0.00           C  
HETATM   20  C8  UNL     1      -6.879   0.025   0.620  1.00  0.00           C  
HETATM   21  C9  UNL     1      -6.962   1.188  -0.124  1.00  0.00           C  
HETATM   22  N3  UNL     1      -8.081   2.080  -0.022  1.00  0.00           N  
HETATM   23  N4  UNL     1      -5.930   1.441  -0.952  1.00  0.00           N  
HETATM   24  C10 UNL     1      -4.877   0.608  -1.053  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.907   0.859  -1.841  1.00  0.00           O  
HETATM   26  C11 UNL     1      -3.005  -1.759   0.853  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.620  -0.979   1.845  1.00  0.00           O  
HETATM   28  C12 UNL     1      -1.560  -1.333   0.654  1.00  0.00           C  
HETATM   29  O11 UNL     1      -0.881  -2.315  -0.022  1.00  0.00           O  
HETATM   30  H1  UNL     1       9.872  -0.718  -0.283  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.613   0.021   0.796  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.271  -1.541   0.005  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.399   0.385  -2.236  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.617  -1.148  -1.366  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.534   0.345   0.835  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.236   1.704  -0.285  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.001  -0.701  -1.477  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.676   0.918  -1.792  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.153   0.660   0.268  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.851  -2.336  -1.004  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.723  -1.737   1.089  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.697  -0.186   1.284  1.00  0.00           H  
HETATM   43  H14 UNL     1      -8.998   1.897  -0.438  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.957   2.978   0.512  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.087  -2.841   1.085  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.174  -0.091   1.925  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.078  -1.009   1.589  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.039  -2.471   0.291  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   28   39
CONECT   16   17
CONECT   17   18   26   40
CONECT   18   19   24
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   23   23
CONECT   22   43   44
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28   45
CONECT   27   46
CONECT   28   29   47
CONECT   29   48
END

HMDB0304287
     RDKit          3D
CDP-N-methylethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.7925   -0.5803   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    0.1908   -1.2282 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.8073   -0.0684   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    0.5922   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.3567   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.1043    1.1159 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4441    0.0538    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.1343    1.9514 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7184    2.0371    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1658   -0.6677 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6718    2.0192   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.2116   -1.0658 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3776    0.7380   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.1736   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.1689   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.7350   -1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.3981   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5347   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.8142    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    0.0248    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616    1.1883   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    2.0798   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.4405   -0.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.6082   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.8590   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -1.7588    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.9791    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.3326    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -2.3146   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -0.7176   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    0.0212    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.5413    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    0.3852   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.1483   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    0.3448    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    1.7038   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.7011   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.9178   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6604    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -2.3361   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -1.7366    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968   -0.1863    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    1.8973   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    2.9778    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.8413    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.0908    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.0085    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.4706    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 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  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 15  1  0
 24 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  CHG  3   2   1   8  -1  12  -1
M  RAD  1   2   3
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉N₄O₁₁P₂

Average Molecular Weight

457.249

Monoisotopic Molecular Weight

457.053105024

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H21N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/q+1/p-2

InChI Key

GWHZSYQFQFYTRU-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304287)

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

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	-0.18	ALOGPS
logP	-4.7	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	225.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.65 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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]+	193.742	32859911
AllCCS	[M+H-H2O]+	191.655	32859911
AllCCS	[M+Na]+	196.196	32859911
AllCCS	[M+NH4]+	195.652	32859911
AllCCS	[M-H]-	186.721	32859911
AllCCS	[M+Na-2H]-	186.568	32859911
AllCCS	[M+HCOO]-	186.546	32859911
DeepCCS	[M+H]+	181.824	30932474
DeepCCS	[M-H]-	179.466	30932474
DeepCCS	[M-2H]-	213.647	30932474
DeepCCS	[M+Na]+	188.871	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.4822 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	437.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	320.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	767.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	597.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	86.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	936.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	501.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	332.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	252.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CDP-N-methylethanolamine,1TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	3390.9	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	3325.3	Standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O	5439.8	Standard polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	3396.5	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	3321.5	Standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C	5434.2	Standard polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	3428.2	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	3443.8	Standard non polar	33892256
CDP-N-methylethanolamine,1TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O	5398.4	Standard polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3342.2	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3327.1	Standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5029.2	Standard polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3399.9	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3433.8	Standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4913.0	Standard polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3405.5	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3420.3	Standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4907.4	Standard polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #4	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	3400.4	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #4	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	3592.7	Standard non polar	33892256
CDP-N-methylethanolamine,2TMS,isomer #4	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	4958.3	Standard polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #1	C[N+]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	3371.3	Semi standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #1	C[N+]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	3429.4	Standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #1	C[N+]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	4509.5	Standard polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #2	C[N+]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	3360.3	Semi standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #2	C[N+]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	3568.6	Standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #2	C[N+]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	4527.1	Standard polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #3	C[N+]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	3358.8	Semi standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #3	C[N+]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	3554.8	Standard non polar	33892256
CDP-N-methylethanolamine,3TMS,isomer #3	C[N+]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	4522.6	Standard polar	33892256
CDP-N-methylethanolamine,4TMS,isomer #1	C[N+]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	3323.0	Semi standard non polar	33892256
CDP-N-methylethanolamine,4TMS,isomer #1	C[N+]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	3527.9	Standard non polar	33892256
CDP-N-methylethanolamine,4TMS,isomer #1	C[N+]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	4180.2	Standard polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3618.9	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3555.9	Standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #1	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5409.0	Standard polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3617.8	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3547.9	Standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #2	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5400.5	Standard polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3720.3	Semi standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3656.4	Standard non polar	33892256
CDP-N-methylethanolamine,1TBDMS,isomer #3	C[N+]CCOP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	5306.6	Standard polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #1	C[N+]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	3761.1	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #1	C[N+]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	3705.8	Standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #1	C[N+]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	5061.7	Standard polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #2	C[N+]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	3885.7	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #2	C[N+]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	3835.2	Standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #2	C[N+]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	4905.7	Standard polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #3	C[N+]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	3887.6	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #3	C[N+]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	3813.3	Standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #3	C[N+]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	4900.8	Standard polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #4	C[N+]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	3824.8	Semi standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #4	C[N+]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	3938.7	Standard non polar	33892256
CDP-N-methylethanolamine,2TBDMS,isomer #4	C[N+]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	4886.9	Standard polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #1	C[N+]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	4033.2	Semi standard non polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #1	C[N+]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	3937.5	Standard non polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #1	C[N+]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	4575.8	Standard polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #2	C[N+]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	3951.3	Semi standard non polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #2	C[N+]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	4064.0	Standard non polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #2	C[N+]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	4554.6	Standard polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #3	C[N+]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-methylethanolamine,3TBDMS,isomer #3	C[N+]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	4043.7	Standard non polar	33892256
CDP-N-methylethanolamine,3TBDMS,isomer #3	C[N+]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	4551.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-N-methylethanolamine 10V, Negative-QTOF	splash10-06r6-1622900000-bfb12c1345cbed0ff439	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-N-methylethanolamine 20V, Negative-QTOF	splash10-03di-6794400000-f80bdc140cbd3a0f8f8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-N-methylethanolamine 40V, Negative-QTOF	splash10-06uu-6900000000-99f28db73e027c5dfb52	2019-02-23	Wishart Lab	View Spectrum

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

FDB030721

KNApSAcK ID

Not Available

Chemspider ID

24784990

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-methylethanolamine (HMDB0304287)

MOL for HMDB0304287 (CDP-N-methylethanolamine)

3D MOL for HMDB0304287 (CDP-N-methylethanolamine)

3D SDF for HMDB0304287 (CDP-N-methylethanolamine)

3D-SDF for HMDB0304287 (CDP-N-methylethanolamine)

PDB for HMDB0304287 (CDP-N-methylethanolamine)

3D PDB for HMDB0304287 (CDP-N-methylethanolamine)

SMILES for HMDB0304287 (CDP-N-methylethanolamine)

INCHI for HMDB0304287 (CDP-N-methylethanolamine)

Structure for HMDB0304287 (CDP-N-methylethanolamine)

3D Structure for HMDB0304287 (CDP-N-methylethanolamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra