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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:31:07 UTC

Update Date

2021-09-26 23:18:25 UTC

HMDB ID

HMDB0260340

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytidine-5'-diphosphocholine

Description

Cytidine-5'-diphosphocholine 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 a significant number of articles have been published on Cytidine-5'-diphosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytidine-5'-diphosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytidine-5'-diphosphocholine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309122102312D          

 31 32  0  0  0  0            999 V2000
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 19 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END

HMDB0260340
     RDKit          3D
Cytidine-5'-diphosphocholine
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7059   -0.1707    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.5132    0.3069 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2210   -1.8148    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.4297    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -0.4904   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -0.6569   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.3192   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.0055   -0.5182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6300   -1.2377    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.3463   -2.1263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9707    1.2991   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.4997   -1.0464 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9882    2.5813   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.0211   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.9367   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.3352   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.7022   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.1213   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2735    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.2514   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.9104   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -1.8664   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -1.6377   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818   -2.5828   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4908   -0.4641    0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974    0.4597    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7105    1.5417    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    1.2014    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    2.4204    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.0909    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.2864    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    0.7669   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -0.9718   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.0174    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -2.3907    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -2.3974    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.6941    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.3543    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675    0.6549    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -0.0141    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -1.3616   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    0.4261   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.6629   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.6407   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.6249   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    1.8094   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    0.2636   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    2.7794   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    2.2485   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -1.0705   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -2.8000   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358   -3.1680    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.7367   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.3333    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    2.2462    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6206    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.4888    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 17  1  0
 26 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  CHG  2   2   1  10  -1
M  END

  Mrv1652309122102312D          

 31 32  0  0  0  0            999 V2000
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 19 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
HMDB0260340

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)

> <INCHI_KEY>
RZZPDXZPRHQOCG-UHFFFAOYSA-N

> <FORMULA>
C14H26N4O11P2

> <MOLECULAR_WEIGHT>
488.327

> <EXACT_MASS>
488.107331669

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45100099211417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-7.108613166138413

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2590685279371496

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849943564850884

> <JCHEM_PKA_STRONGEST_BASIC>
-0.032166359698345914

> <JCHEM_POLAR_SURFACE_AREA>
213.49999999999997

> <JCHEM_REFRACTIVITY>
113.58389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260340
     RDKit          3D
Cytidine-5'-diphosphocholine
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7059   -0.1707    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.5132    0.3069 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2210   -1.8148    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.4297    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -0.4904   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -0.6569   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.3192   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.0055   -0.5182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6300   -1.2377    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.3463   -2.1263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9707    1.2991   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.4997   -1.0464 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9882    2.5813   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.0211   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.9367   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.3352   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.7022   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.1213   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2735    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.2514   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.9104   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -1.8664   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -1.6377   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818   -2.5828   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4908   -0.4641    0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974    0.4597    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7105    1.5417    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    1.2014    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    2.4204    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.0909    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.2864    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    0.7669   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -0.9718   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.0174    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -2.3907    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -2.3974    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.6941    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.3543    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675    0.6549    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -0.0141    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -1.3616   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    0.4261   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.6629   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.6407   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.6249   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    1.8094   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    0.2636   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    2.7794   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    2.2485   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -1.0705   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -2.8000   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358   -3.1680    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.7367   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.3333    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    2.2462    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6206    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.4888    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 17  1  0
 26 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  CHG  2   2   1  10  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.128   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       4.001   3.850   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       3.231   5.184   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.771   2.516   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       2.667   1.540   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.057  -9.663   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   19                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0260340
HETATM    1  C1  UNL     1       8.706  -0.171   0.217  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.298  -0.513   0.307  1.00  0.00           N1+
HETATM    3  C2  UNL     1       7.221  -1.815   0.940  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.651   0.430   1.200  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.755  -0.490  -1.014  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.253  -0.657  -1.057  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.568   0.319  -0.377  1.00  0.00           O  
HETATM    8  P1  UNL     1       2.917  -0.005  -0.518  1.00  0.00           P  
HETATM    9  O2  UNL     1       2.630  -1.238   0.334  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.497  -0.346  -2.126  1.00  0.00           O1-
HETATM   11  O4  UNL     1       1.971   1.299  -0.008  1.00  0.00           O  
HETATM   12  P2  UNL     1       0.659   1.500  -1.046  1.00  0.00           P  
HETATM   13  O5  UNL     1       0.988   2.581  -2.075  1.00  0.00           O  
HETATM   14  O6  UNL     1       0.379   0.021  -1.829  1.00  0.00           O  
HETATM   15  O7  UNL     1      -0.748   1.937  -0.230  1.00  0.00           O  
HETATM   16  C6  UNL     1      -1.824   1.335  -0.880  1.00  0.00           C  
HETATM   17  C7  UNL     1      -3.113   1.702  -0.178  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.218   1.121  -0.795  1.00  0.00           O  
HETATM   19  C8  UNL     1      -5.247   1.273   0.100  1.00  0.00           C  
HETATM   20  N2  UNL     1      -6.278   0.251  -0.040  1.00  0.00           N  
HETATM   21  C9  UNL     1      -6.068  -0.910  -0.682  1.00  0.00           C  
HETATM   22  C10 UNL     1      -7.068  -1.866  -0.800  1.00  0.00           C  
HETATM   23  C11 UNL     1      -8.314  -1.638  -0.253  1.00  0.00           C  
HETATM   24  N3  UNL     1      -9.382  -2.583  -0.342  1.00  0.00           N  
HETATM   25  N4  UNL     1      -8.491  -0.464   0.383  1.00  0.00           N  
HETATM   26  C12 UNL     1      -7.497   0.460   0.488  1.00  0.00           C  
HETATM   27  O9  UNL     1      -7.710   1.542   1.092  1.00  0.00           O  
HETATM   28  C13 UNL     1      -4.688   1.201   1.488  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.974   2.420   2.117  1.00  0.00           O  
HETATM   30  C14 UNL     1      -3.183   1.091   1.208  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.914  -0.286   1.177  1.00  0.00           O  
HETATM   32  H1  UNL     1       8.792   0.767  -0.379  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.231  -0.972  -0.350  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.165   0.017   1.202  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.338  -2.391   0.615  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.169  -2.397   0.788  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.138  -1.694   2.046  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.400   1.354   0.642  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.367   0.655   2.041  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.761  -0.014   1.694  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.182  -1.362  -1.567  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.090   0.426  -1.531  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.957  -1.663  -0.699  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.975  -0.641  -2.147  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.133  -0.625  -1.117  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.876   1.809  -1.891  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.707   0.264  -1.028  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.248   2.779  -0.072  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.747   2.248  -0.118  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.089  -1.071  -1.102  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.906  -2.800  -1.314  1.00  0.00           H  
HETATM   52  H21 UNL     1      -9.636  -3.168   0.494  1.00  0.00           H  
HETATM   53  H22 UNL     1      -9.942  -2.737  -1.202  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.068   0.333   2.040  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.654   2.246   2.793  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.584   1.621   1.947  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.017  -0.489   0.846  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    5
CONECT    3   35   36   37
CONECT    4   38   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   45
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   18   30   48
CONECT   18   19
CONECT   19   20   28   49
CONECT   20   21   26
CONECT   21   22   22   50
CONECT   22   23   51
CONECT   23   24   25   25
CONECT   24   52   53
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   30   54
CONECT   29   55
CONECT   30   31   56
CONECT   31   57
END

HMDB0260340
     RDKit          3D
Cytidine-5'-diphosphocholine
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7059   -0.1707    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.5132    0.3069 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2210   -1.8148    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.4297    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -0.4904   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -0.6569   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.3192   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.0055   -0.5182 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6300   -1.2377    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.3463   -2.1263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9707    1.2991   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.4997   -1.0464 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9882    2.5813   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.0211   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.9367   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.3352   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.7022   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.1213   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2735    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.2514   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.9104   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -1.8664   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -1.6377   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818   -2.5828   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4908   -0.4641    0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974    0.4597    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7105    1.5417    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    1.2014    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    2.4204    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.0909    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.2864    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    0.7669   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -0.9718   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.0174    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -2.3907    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -2.3974    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.6941    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.3543    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675    0.6549    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -0.0141    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -1.3616   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    0.4261   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.6629   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.6407   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.6249   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    1.8094   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    0.2636   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    2.7794   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    2.2485   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -1.0705   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -2.8000   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358   -3.1680    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.7367   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.3333    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    2.2462    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6206    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.4888    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 17  1  0
 26 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  CHG  2   2   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₆N₄O₁₁P₂

Average Molecular Weight

488.327

Monoisotopic Molecular Weight

488.107331669

IUPAC Name

{2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]ethyl}trimethylazanium

Traditional Name

[2-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)ethyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)

InChI Key

RZZPDXZPRHQOCG-UHFFFAOYSA-N

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-7.1	ChemAxon
logS	-1.8	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	4	ChemAxon
Polar Surface Area	213.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.58 m³·mol⁻¹	ChemAxon
Polarizability	43.45 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]+	202.227	32859911
AllCCS	[M+H-H2O]+	200.557	32859911
AllCCS	[M+Na]+	204.175	32859911
AllCCS	[M+NH4]+	203.745	32859911
AllCCS	[M-H]-	204.733	32859911
AllCCS	[M+Na-2H]-	205.701	32859911
AllCCS	[M+HCOO]-	206.86	32859911
DeepCCS	[M+H]+	192.827	30932474
DeepCCS	[M-H]-	190.469	30932474
DeepCCS	[M-2H]-	224.551	30932474
DeepCCS	[M+Na]+	200.146	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.28 minutes	32390414
Predicted by Siyang on May 30, 2022	9.356 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	387.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.4 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	311.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1000.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	584.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.7 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	725.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	772.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	526.1 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	342.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytidine-5'-diphosphocholine	C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	4086.7	Standard polar	33892256
Cytidine-5'-diphosphocholine	C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	2702.3	Standard non polar	33892256
Cytidine-5'-diphosphocholine	C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	3760.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytidine-5'-diphosphocholine,3TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3416.8	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3391.7	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4840.8	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3535.1	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3435.6	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4767.7	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3519.2	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3514.0	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4661.6	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3513.7	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3556.0	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4774.6	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #5	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3522.9	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #5	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3493.8	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #5	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4652.5	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #6	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3517.5	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #6	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3535.7	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #6	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4769.6	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #7	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	3512.4	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #7	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	3618.0	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TMS,isomer #7	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	4657.2	Standard polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3463.6	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3469.5	Standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4330.3	Standard polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3467.4	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3497.8	Standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4448.1	Standard polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3458.5	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3572.7	Standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #3	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4337.8	Standard polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3460.1	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3544.4	Standard non polar	33892256
Cytidine-5'-diphosphocholine,4TMS,isomer #4	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4328.5	Standard polar	33892256
Cytidine-5'-diphosphocholine,5TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=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)O[Si](C)(C)C	3419.2	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,5TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=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)O[Si](C)(C)C	3499.7	Standard non polar	33892256
Cytidine-5'-diphosphocholine,5TMS,isomer #1	C[N+](C)(C)CCOP(=O)([O-])OP(=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)O[Si](C)(C)C	4059.4	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	4000.0	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3887.4	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	4885.2	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4155.2	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3951.1	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4779.3	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4129.7	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4007.9	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4688.1	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4078.2	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4054.4	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4757.1	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4134.9	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3983.0	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)([O-])OCC[N+](C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4678.1	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	4080.0	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	4034.2	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	4751.1	Standard polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)OP(=O)([O-])OCC[N+](C)(C)C	4069.5	Semi standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)OP(=O)([O-])OCC[N+](C)(C)C	4086.2	Standard non polar	33892256
Cytidine-5'-diphosphocholine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)OP(=O)([O-])OCC[N+](C)(C)C	4658.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-7649200000-859d046834f1fbd3d535	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine-5'-diphosphocholine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3124759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3901273

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cytidine-5'-diphosphocholine (HMDB0260340)

MOL for HMDB0260340 (Cytidine-5'-diphosphocholine)

3D MOL for HMDB0260340 (Cytidine-5'-diphosphocholine)

3D SDF for HMDB0260340 (Cytidine-5'-diphosphocholine)

3D-SDF for HMDB0260340 (Cytidine-5'-diphosphocholine)

PDB for HMDB0260340 (Cytidine-5'-diphosphocholine)

3D PDB for HMDB0260340 (Cytidine-5'-diphosphocholine)

SMILES for HMDB0260340 (Cytidine-5'-diphosphocholine)

INCHI for HMDB0260340 (Cytidine-5'-diphosphocholine)

Structure for HMDB0260340 (Cytidine-5'-diphosphocholine)

3D Structure for HMDB0260340 (Cytidine-5'-diphosphocholine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra