MiMeDB: Showing metabocard for CDP-Ethanolamine (MMDBc0032973)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:28 UTC

Update Date

2024-04-30 19:57:09 UTC

Metabolite ID

MMDBc0032973

Metabolite Identification

Common Name

CDP-Ethanolamine

Description

CDP-ethanolamine, also known as cytidine 5’-diphosphoethanolamine, belongs to the class of organic compounds known as CDP-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). In humans, CDP-ethanolamine is involved in phosphatidylethanolamine biosynthesis. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as Chinese water chestnuts, buffalo currants, red huckleberries, eggplants, and brazil nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv1652307092019182D          

 28 29  0  0  0  0            999 V2000
   -2.6678    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.3105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.2981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3762    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 16  2  0  0  0  0
 20 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26  1  1  6  0  0  0
 25 23  1  1  0  0  0
 28  3  1  1  0  0  0
 27  2  1  6  0  0  0
M  END

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END


  Mrv1652307092019182D          

 28 29  0  0  0  0            999 V2000
   -2.6678    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.3105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.2981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3762    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 16  2  0  0  0  0
 20 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26  1  1  6  0  0  0
 25 23  1  1  0  0  0
 28  3  1  1  0  0  0
 27  2  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032973

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
WVIMUEUQJFPNDK-PEBGCTIMSA-N

> <FORMULA>
C11H20N4O11P2

> <MOLECULAR_WEIGHT>
446.2442

> <EXACT_MASS>
446.060380526

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43584891825323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-4.126623927949734

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5490577422693175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7663510536433256

> <JCHEM_PKA_STRONGEST_BASIC>
9.998799418056006

> <JCHEM_POLAR_SURFACE_AREA>
237.67999999999995

> <JCHEM_REFRACTIVITY>
100.13519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  O   UNK     0      -4.980   2.896   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.633   2.881   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.757  -0.580   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.578   0.190   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       1.916  -0.580   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       3.253   0.190   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       4.599  -0.556   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       5.937   0.213   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.275  -0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.608   0.213   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.943  -0.556   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       3.832  -1.893   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.374  -1.893   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.141  -1.916   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.687  -1.916   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.266   1.731   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -9.943  -2.896   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -7.266   0.188   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.600  -0.582   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -8.600  -2.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.266  -2.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.932  -2.122   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.932  -0.582   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -3.339  -0.730   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.585   0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.109   1.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.569   1.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.093   0.175   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3    4   28                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14   15                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16   18                                                            
CONECT   17   20                                                            
CONECT   18   19   23   16                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19   17                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   25                                                  
CONECT   24   25   28                                                       
CONECT   25   26   24   23                                                  
CONECT   26   25   27    1                                                  
CONECT   27   26   28    2                                                  
CONECT   28   27   24    3                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0001564
HETATM    1  N1  UNL     1       8.250   0.212   0.050  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.617   0.685   1.266  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.128   0.882   1.067  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.560  -0.342   0.704  1.00  0.00           O  
HETATM    5  P1  UNL     1       3.914  -0.144   0.478  1.00  0.00           P  
HETATM    6  O2  UNL     1       3.623   0.693  -0.751  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.247  -1.693   0.208  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.158   0.484   1.853  1.00  0.00           O  
HETATM    9  P2  UNL     1       1.698   1.239   1.469  1.00  0.00           P  
HETATM   10  O5  UNL     1       1.260   2.015   2.691  1.00  0.00           O  
HETATM   11  O6  UNL     1       1.872   2.345   0.204  1.00  0.00           O  
HETATM   12  O7  UNL     1       0.549   0.075   1.147  1.00  0.00           O  
HETATM   13  C3  UNL     1       0.194  -0.005  -0.181  1.00  0.00           C  
HETATM   14  C4  UNL     1      -0.860  -1.115  -0.295  1.00  0.00           C  
HETATM   15  O8  UNL     1      -1.963  -0.835   0.464  1.00  0.00           O  
HETATM   16  C5  UNL     1      -3.087  -1.160  -0.284  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.283  -0.533   0.187  1.00  0.00           N  
HETATM   18  C6  UNL     1      -4.309   0.637   0.857  1.00  0.00           C  
HETATM   19  C7  UNL     1      -5.495   1.201   1.290  1.00  0.00           C  
HETATM   20  C8  UNL     1      -6.705   0.579   1.050  1.00  0.00           C  
HETATM   21  N3  UNL     1      -7.944   1.124   1.478  1.00  0.00           N  
HETATM   22  N4  UNL     1      -6.643  -0.588   0.379  1.00  0.00           N  
HETATM   23  C9  UNL     1      -5.473  -1.123  -0.037  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.474  -2.232  -0.669  1.00  0.00           O  
HETATM   25  C10 UNL     1      -2.690  -0.577  -1.645  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.517  -0.999  -2.653  1.00  0.00           O  
HETATM   27  C11 UNL     1      -1.289  -1.146  -1.746  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.372  -2.474  -2.194  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.933   0.739  -0.778  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.082  -0.832  -0.063  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.077   1.641   1.563  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.732  -0.061   2.077  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.681   1.180   2.032  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.905   1.632   0.306  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.870  -2.402   0.522  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.658   2.916   0.445  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.305   0.931  -0.462  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.022  -0.195  -0.868  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.419  -2.069   0.016  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.253  -2.236  -0.344  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.353   1.114   1.038  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.507   2.141   1.827  1.00  0.00           H  
HETATM   43  H15 UNL     1      -8.573   0.509   2.033  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.280   2.090   1.285  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.602   0.515  -1.540  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.993  -1.177  -3.460  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.635  -0.531  -2.394  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.003  -3.108  -1.547  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   35
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   36
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   27   39
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18   23
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   22   22
CONECT   21   43   44
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
END

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

Synonyms

Value	Source
CDP Ethanolamine	ChEBI
Cytidine 5'-(trihydrogen diphosphate), p'-(2-aminoethyl) ester	ChEBI
Cytidine diphosphate ethanolamine	ChEBI
Cytidine 5'-(trihydrogen diphosphoric acid), p'-(2-aminoethyl) ester	Generator
Cytidine diphosphoric acid ethanolamine	Generator
CDPethanolamine	HMDB
CDP Ethanolamine, p'-(32)P-labeled	MeSH, HMDB
CDP-ethanolamine	HMDB
Cytidine 5'-diphosphate ethanolamine	HMDB
Cytidine 5'-diphosphoethanolamine	HMDB
Cytidine 5’-diphosphate ethanolamine	HMDB
Cytidine 5’-diphosphoethanolamine	HMDB
Cytidine diphosphoethanolamine	HMDB

Molecular Formula

C₁₁H₂₀N₄O₁₁P₂

Average Mass

446.2442

Monoisotopic Mass

446.060380526

IUPAC Name

(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

3036-18-8

SMILES

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

InChI Identifier

InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

InChI Key

WVIMUEUQJFPNDK-PEBGCTIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

CDP-ethanolamines

Alternative Parents

Substituents

Cdp-ethanolamine
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Phosphoethanolamine
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organic oxide
Amine
Alcohol
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-(amino alcohol)s (CHEBI:16732 )
phosphoethanolamine (CHEBI:16732 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	13.2 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-4.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.14 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6793400000-ac76da0c6087752db3c9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00pj-8972160000-fd358ed61430e64ed4e0	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, negative	splash10-0002-0000900000-0b86b2b2cfc17d95ff90	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 19V, negative	splash10-0002-1012900000-c5804a13d813a5377b79	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-0032-8157900000-36b36bcbce04a95bf962	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, negative	splash10-004i-9122000000-f9d8d35bd43030c78e8b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 35V, negative	splash10-004i-9100000000-8db373393648433147a0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 42V, negative	splash10-004i-9100000000-1cb47f991b97749fba0b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-004i-9000000000-4a5fcad27ccf2ff23957	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 63V, negative	splash10-004i-9000000000-6b08787f67155728185f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-001i-0029000000-1668461b10d942d91cf9	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-004i-9300000000-8eef8ed8fdaa72ae58a8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-03fr-1390000000-88ee14c068713b4ad543	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-00di-0290000000-3006b045a5e65ff5fa52	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-0a4i-0900000000-4a998d56bcc8853cc4ae	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, negative	splash10-0002-3012900000-be071eccb64015240644	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 64V, negative	splash10-004i-9124300000-5d5dc9798e172dc0a1e0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 78V, negative	splash10-004i-9100000000-c769c60b7993983641f0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 92V, negative	splash10-004i-9100000000-1837fdf24962abbe6805	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-001i-0009000000-0d7a52eebf0db4a36d24	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, negative	splash10-001i-2129000000-a4a5a49c30ed6207c333	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5910100000-2a4aae3a59f3f928bc14	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-7900000000-70f4dc43398ae42bd718	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9700000000-2d6893ab115d449880c3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gvk-1512900000-bd91f3bd3454ae8dc4da	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0n4i-6942200000-8c75516485feb49d2fa1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-5900000000-624299483014ca3a86f4	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Intestine
Placenta

Tissue Locations

Intestine
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192372	Ethanolamine-phosphate cytidylyltransferase	Enzyme	Q99447	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0191675	Ethanolaminephosphotransferase 1	Enzyme	Q9C0D9	Saccharomyces cerevisiae

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000459	CDP-Ethanolamine	Cytidine monophosphate	choline/ethanolamine phosphotransferase 1	VMH; KEGG	30371894
MMDBr0001917	Cytidine triphosphate	CDP-Ethanolamine	Not Available	VMH; KEGG	30371894
MMDBr0004680	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Cytidine monophosphate	Not Available	VMH	10191259 12221122
MMDBr0004681	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Cytidine monophosphate	choline phosphotransferase 1	VMH	10191259 12221122
MMDBr0004682	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Cytidine monophosphate	Not Available	VMH	10191259 12221122
MMDBr0004683	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Cytidine monophosphate	choline/ethanolamine phosphotransferase 1	VMH	10191259 12221122
MMDBr0004684	1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0)	Cytidine monophosphate	choline/ethanolamine phosphotransferase 1	VMH	10191259 12221122

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria	Firmicutes	226	Human feces; Pig ; Human ; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Metabolic reconstruction
Bacteria	Actinobacteria	86	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	71	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Microsporidia	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001564

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022691

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3538

PubChem Compound

123727

PDB ID

Not Available

ChEBI ID

16732

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Pery P, Luffau G, Charley J, Petit A, Rouze P, Bernard S: Cytidine-5'-diphospho-choline conjugates. II.--Immunogenicity in rats. Ann Immunol (Paris). 1979 Jul-Aug;130C(4):531-40. [PubMed:496401 ]
Hirt A, Wagner HP: Nuclear incorporation of radioactive DNA precursors and progression of cells through S. Combined radioautographic and cytophotometric studies on normal and leukaemic bone marrow and thoracic duct lymph cells of man. Cell Tissue Kinet. 1975 Sep;8(5):455-66. [PubMed:1058744 ]
Ito H, Yamamoto H, Kimura Y, Kambe H, Okochi T, Kishimoto S: Affinity chromatography of human plasma gelsolin with polyphosphate compounds on immobilized Cibacron Blue F3GA. J Chromatogr. 1990 Apr 6;526(2):397-406. doi: 10.1016/s0378-4347(00)82523-2. [PubMed:2163407 ]
Herbert KE, Scott DL, Perrett D: Determination of cytidine deaminase activity in synovial fluid by HPLC. J Pharm Biomed Anal. 1989;7(6):737-45. doi: 10.1016/0731-7085(89)80118-9. [PubMed:2490776 ]
Mills GC, Schmalstieg FC, Goldblum RM: Urinary excretion of modified purines and nucleosides in immunodeficient children. Biochem Med. 1985 Aug;34(1):37-51. doi: 10.1016/0006-2944(85)90060-2. [PubMed:4052062 ]
Colonna A, Russo T, Esposito F, Salvatore F, Cimino F: Determination of pseudouridine and other nucleosides in human blood serum by high-performance liquid chromatography. Anal Biochem. 1983 Apr 1;130(1):19-26. doi: 10.1016/0003-2697(83)90644-9. [PubMed:6869800 ]
Weiss GB: Metabolism and actions of CDP-choline as an endogenous compound and administered exogenously as citicoline. Life Sci. 1995;56(9):637-60. doi: 10.1016/0024-3205(94)00427-t. [PubMed:7869846 ]
Parsons NJ, Ashton PR, Constantinidou C, Cole JA, Smith H: Identification by mass spectrometry of CMP-NANA in diffusible material released from high M(r) blood cell fractions that confers serum resistance on gonococci. Microb Pathog. 1993 Apr;14(4):329-35. doi: 10.1006/mpat.1993.1032. [PubMed:8326856 ]
Goldner M, Emond JP, Germani E, Launay JM, Dublanchet A: [Kinetics of sialylation of Neisseria gonorrhoeae by radiolabelled cytidine 5'monophospho-N-acetyl neuraminic acid]. Pathol Biol (Paris). 1996 Apr;44(4):249-53. [PubMed:8763586 ]
Thorell L, Sjoberg LB, Hernell O: Nucleotides in human milk: sources and metabolism by the newborn infant. Pediatr Res. 1996 Dec;40(6):845-52. doi: 10.1203/00006450-199612000-00012. [PubMed:8947961 ]
Liebich HM, Di Stefano C, Wixforth A, Schmid HR: Quantitation of urinary nucleosides by high-performance liquid chromatography. J Chromatogr A. 1997 Feb 28;763(1-2):193-7. doi: 10.1016/s0021-9673(96)00757-1. [PubMed:9129323 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for CDP-Ethanolamine (MMDBc0032973)

MOL for #<Metabolite:0x00007fdb0e1fabf8>

3D MOL for #<Metabolite:0x00007fdb0e1fabf8>

3D SDF for #<Metabolite:0x00007fdb0e1fabf8>

3D-SDF for #<Metabolite:0x00007fdb0e1fabf8>

PDB for #<Metabolite:0x00007fdb0e1fabf8>

3D PDB for #<Metabolite:0x00007fdb0e1fabf8>

SMILES for #<Metabolite:0x00007fdb0e1fabf8>

INCHI for #<Metabolite:0x00007fdb0e1fabf8>

Structure for #<Metabolite:0x00007fdb0e1fabf8>

3D Structure for #<Metabolite:0x00007fdb0e1fabf8>