MiMeDB: Showing metabocard for Fosfocytocin (MMDBc0021310)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:25:41 UTC

Update Date

2025-10-07 16:07:08 UTC

Metabolite ID

MMDBc0021310

Metabolite Identification

Common Name

Fosfocytocin

Description

Fosfocytocin is a nucleotide antibiotic belonging to the class of nucleoside derivatives. Its chemical structure has been elucidated through spectroscopic and degradation studies, revealing specific functional groups and molecular arrangements characteristic of nucleotide antibiotics. Fosfocytocin is produced by the bacteria Pseudomonas fluorescens PK-52, alongside another compound known as fosfadecin, which is derived from Pseudomonas viridiflava PK-5 (PMID:2182591 ). The biosynthetic pathways involved in the production of fosfocytocin likely include nucleotide metabolism and modification processes that are common in bacterial systems, facilitating the synthesis of complex organic molecules from simpler precursors. These pathways may involve enzymes that catalyze the phosphorylation and structural modifications necessary for the antibiotic's activity. The detailed understanding of fosfocytocin's chemical structure and its biosynthetic origins contributes to the broader knowledge of microbial secondary metabolites and their potential applications in combating antibiotic resistance (PMID:2182591 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113252D          

 35 36  0  0  1  0            999 V2000
   -2.7777   -8.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -8.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5982   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -5.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0040   -5.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5915   -6.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7475   -7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -9.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -8.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -7.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -5.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -4.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -5.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -6.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -4.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -5.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -5.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -6.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -5.2553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -5.2553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -4.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -5.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -6.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -7.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  1  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 11 16  1  1  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 28  7  1  0  0  0  0
 28 11  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
  7 32  1  6  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
 11 35  1  6  0  0  0
M  END


  Mrv1652305152113252D          

 35 36  0  0  1  0            999 V2000
   -2.7777   -8.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -8.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5982   -8.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -5.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0040   -5.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5915   -6.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7475   -7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -9.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -8.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -7.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -5.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -4.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -5.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -6.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -4.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -5.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -5.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -6.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -5.2553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -5.2553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -4.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -5.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -6.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -7.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  1  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 11 16  1  1  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 28  7  1  0  0  0  0
 28 11  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
  7 32  1  6  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
 11 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021310

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OCCN(O)C=O)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O13P2/c13-8-1-2-16(12(20)14-8)11-10(19)9(18)7(28-11)5-27-31(24,25)29-30(22,23)26-4-3-15(21)6-17/h1-2,6-7,9-11,18-19,21H,3-5H2,(H,22,23)(H,24,25)(H2,13,14,20)/t7-,9-,10-,11-/m1/s1

> <INCHI_KEY>
BWGMNVJUNKPELE-QCNRFFRDSA-N

> <FORMULA>
C12H20N4O13P2

> <MOLECULAR_WEIGHT>
490.255

> <EXACT_MASS>
490.050210716

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40671857406255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-3.9167220052714162

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.554676444851374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7807523904116063

> <JCHEM_PKA_STRONGEST_BASIC>
3.349870948002279

> <JCHEM_POLAR_SURFACE_AREA>
252.19999999999993

> <JCHEM_REFRACTIVITY>
106.85309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -5.185 -16.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.559 -15.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.499 -10.580   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.166  -9.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.836  -9.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.167 -10.580   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.170 -10.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.717 -16.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.577  -9.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.607 -11.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.837 -12.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.995 -14.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -7.343 -18.059   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -7.622 -15.406   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       8.833  -9.810   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -5.464 -13.839   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      11.500  -9.810   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.897  -8.447   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.139 -10.937   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.901 -12.754   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.833  -8.270   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.728 -11.144   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.268  -8.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.601 -11.144   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.061  -8.476   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.832 -10.580   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.503 -10.580   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.331 -12.112   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.165  -9.040   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       3.498  -9.810   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       0.831  -9.810   0.000  0.00  0.00           P+0
HETATM   32  H   UNK     0      -3.251  -9.042   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.065  -9.555   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.446 -12.390   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.868 -13.629   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1   16                                                       
CONECT    3    4   15                                                       
CONECT    4    3   26                                                       
CONECT    5    7   27                                                       
CONECT    6   15   17                                                       
CONECT    7    5    9   28   32                                             
CONECT    8    1   13   14                                                  
CONECT    9    7   10   18   33                                             
CONECT   10    9   11   19   34                                             
CONECT   11   10   16   28   35                                             
CONECT   12   14   16   20                                                  
CONECT   13    8                                                            
CONECT   14    8   12                                                       
CONECT   15    3    6   21                                                  
CONECT   16    2   11   12                                                  
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   15                                                            
CONECT   22   30                                                            
CONECT   23   30                                                            
CONECT   24   31                                                            
CONECT   25   31                                                            
CONECT   26    4   30                                                       
CONECT   27    5   31                                                       
CONECT   28    7   11                                                       
CONECT   29   30   31                                                       
CONECT   30   22   23   26   29                                             
CONECT   31   24   25   27   29                                             
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₁₂H₂₀N₄O₁₃P₂

Average Mass

490.255

Monoisotopic Mass

490.050210716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(=O)OP(O)(=O)OCCN(O)C=O)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C12H20N4O13P2/c13-8-1-2-16(12(20)14-8)11-10(19)9(18)7(28-11)5-27-31(24,25)29-30(22,23)26-4-3-15(21)6-17/h1-2,6-7,9-11,18-19,21H,3-5H2,(H,22,23)(H,24,25)(H2,13,14,20)/t7-,9-,10-,11-/m1/s1

InChI Key

BWGMNVJUNKPELE-QCNRFFRDSA-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-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Phosphoethanolamine
Monoalkyl phosphate
Pyrimidone
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Hydroxamic acid
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.97 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	3.35	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	252.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.85 m³·mol⁻¹	ChemAxon
Polarizability	40.41 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	633.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	461.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	84.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	281.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	298.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	233.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	418.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	799.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	567.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	155.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	496.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	171.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	42.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	589.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	719.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	52.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	312.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	647.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	568.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fosfocytocin_TMS_1	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	3231.05
Gas Chromatography	Fosfocytocin_TMS_2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@H]1N1C=CC(=N)N=C1O	standard non polar	2025-10-23	2197.74
Gas Chromatography	Fosfocytocin_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard non polar	2025-10-23	1842.61
Gas Chromatography	Fosfocytocin_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN(O)C=O	standard non polar	2025-10-23	2033.22
Gas Chromatography	Fosfocytocin_TMS_5	C[Si](C)(C)OP(=O)(OCCN(O)C=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O	standard non polar	2025-10-23	2458.76
Gas Chromatography	Fosfocytocin_TMS_6	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	1869.28
Gas Chromatography	Fosfocytocin_TMS_7	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2079.67
Gas Chromatography	Fosfocytocin_TMS_8	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2047.97
Gas Chromatography	Fosfocytocin_TMS_9	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	2366.21
Gas Chromatography	Fosfocytocin_TMS_10	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1663.02
Gas Chromatography	Fosfocytocin_TMS_11	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2555.23
Gas Chromatography	Fosfocytocin_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1964.6
Gas Chromatography	Fosfocytocin_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@H]1N1C=CC(=N)N=C1O	standard non polar	2025-10-23	1953.32
Gas Chromatography	Fosfocytocin_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	standard non polar	2025-10-23	1893.84
Gas Chromatography	Fosfocytocin_TMS_15	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	2776.99
Gas Chromatography	Fosfocytocin_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard non polar	2025-10-23	1389.91
Gas Chromatography	Fosfocytocin_TMS_17	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard non polar	2025-10-23	3471.77
Gas Chromatography	Fosfocytocin_TMS_18	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	2477.45
Gas Chromatography	Fosfocytocin_TMS_19	C[Si](C)(C)OP(=O)(OCCN(O)C=O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	2807.92
Gas Chromatography	Fosfocytocin_TMS_20	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	2661.69
Gas Chromatography	Fosfocytocin_TMS_21	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	2232.85
Gas Chromatography	Fosfocytocin_TMS_22	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2454.74
Gas Chromatography	Fosfocytocin_TMS_23	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2349.92
Gas Chromatography	Fosfocytocin_TMS_24	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	3057.88
Gas Chromatography	Fosfocytocin_TMS_25	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2490.62
Gas Chromatography	Fosfocytocin_TMS_26	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2284.56
Gas Chromatography	Fosfocytocin_TMS_27	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2143.63
Gas Chromatography	Fosfocytocin_TMS_28	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2013.06
Gas Chromatography	Fosfocytocin_TMS_29	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard non polar	2025-10-23	1501.88
Gas Chromatography	Fosfocytocin_TMS_30	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1251.84
Gas Chromatography	Fosfocytocin_TMS_31	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1965.64
Gas Chromatography	Fosfocytocin_TMS_32	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1145.0
Gas Chromatography	Fosfocytocin_TMS_33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2221.62
Gas Chromatography	Fosfocytocin_TMS_34	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	1663.04
Gas Chromatography	Fosfocytocin_TMS_35	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	standard non polar	2025-10-23	1555.93
Gas Chromatography	Fosfocytocin_TMS_36	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	1890.69
Gas Chromatography	Fosfocytocin_TMS_37	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	2095.16
Gas Chromatography	Fosfocytocin_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard non polar	2025-10-23	1244.4
Gas Chromatography	Fosfocytocin_TMS_39	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	1999.86
Gas Chromatography	Fosfocytocin_TMS_40	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	2483.92
Gas Chromatography	Fosfocytocin_TMS_41	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	1506.6
Gas Chromatography	Fosfocytocin_TMS_42	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2563.12
Gas Chromatography	Fosfocytocin_TMS_43	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1561.97
Gas Chromatography	Fosfocytocin_TMS_44	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1133.46
Gas Chromatography	Fosfocytocin_TMS_45	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2929.35
Gas Chromatography	Fosfocytocin_TMS_46	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	3675.03
Gas Chromatography	Fosfocytocin_TMS_47	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2017.35
Gas Chromatography	Fosfocytocin_TMS_48	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1988.08
Gas Chromatography	Fosfocytocin_TMS_49	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2857.04
Gas Chromatography	Fosfocytocin_TMS_50	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2358.99
Gas Chromatography	Fosfocytocin_TMS_51	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2548.52
Gas Chromatography	Fosfocytocin_TMS_52	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1519.07
Gas Chromatography	Fosfocytocin_TMS_53	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	2245.9
Gas Chromatography	Fosfocytocin_TMS_54	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	2003.06
Gas Chromatography	Fosfocytocin_TMS_55	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	2193.49
Gas Chromatography	Fosfocytocin_TMS_56	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard non polar	2025-10-23	90.4829
Gas Chromatography	Fosfocytocin_TMS_57	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2231.26
Gas Chromatography	Fosfocytocin_TMS_58	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1635.94
Gas Chromatography	Fosfocytocin_TMS_59	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	3280.38
Gas Chromatography	Fosfocytocin_TMS_60	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2994.48
Gas Chromatography	Fosfocytocin_TMS_61	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1250.91
Gas Chromatography	Fosfocytocin_TMS_62	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard non polar	2025-10-23	1676.64
Gas Chromatography	Fosfocytocin_TMS_1	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2147.63
Gas Chromatography	Fosfocytocin_TMS_2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@H]1N1C=CC(=N)N=C1O	standard polar	2025-10-23	1213.72
Gas Chromatography	Fosfocytocin_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard polar	2025-10-23	1572.5
Gas Chromatography	Fosfocytocin_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN(O)C=O	standard polar	2025-10-23	1729.91
Gas Chromatography	Fosfocytocin_TMS_5	C[Si](C)(C)OP(=O)(OCCN(O)C=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O	standard polar	2025-10-23	1758.97
Gas Chromatography	Fosfocytocin_TMS_6	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O)=N1	standard polar	2025-10-23	1299.81
Gas Chromatography	Fosfocytocin_TMS_7	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1577.9
Gas Chromatography	Fosfocytocin_TMS_8	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2394.68
Gas Chromatography	Fosfocytocin_TMS_9	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1812.39
Gas Chromatography	Fosfocytocin_TMS_10	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	1352.87
Gas Chromatography	Fosfocytocin_TMS_11	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1594.44
Gas Chromatography	Fosfocytocin_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	459.668
Gas Chromatography	Fosfocytocin_TMS_13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@H]1N1C=CC(=N)N=C1O	standard polar	2025-10-23	2275.61
Gas Chromatography	Fosfocytocin_TMS_14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	standard polar	2025-10-23	2156.29
Gas Chromatography	Fosfocytocin_TMS_15	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	1481.6
Gas Chromatography	Fosfocytocin_TMS_16	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard polar	2025-10-23	1218.07
Gas Chromatography	Fosfocytocin_TMS_17	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard polar	2025-10-23	2220.29
Gas Chromatography	Fosfocytocin_TMS_18	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard polar	2025-10-23	1762.12
Gas Chromatography	Fosfocytocin_TMS_19	C[Si](C)(C)OP(=O)(OCCN(O)C=O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2864.47
Gas Chromatography	Fosfocytocin_TMS_20	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O)=N1	standard polar	2025-10-23	2742.4
Gas Chromatography	Fosfocytocin_TMS_21	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	standard polar	2025-10-23	1352.92
Gas Chromatography	Fosfocytocin_TMS_22	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2099.4
Gas Chromatography	Fosfocytocin_TMS_23	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1752.66
Gas Chromatography	Fosfocytocin_TMS_24	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1424.24
Gas Chromatography	Fosfocytocin_TMS_25	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2158.5
Gas Chromatography	Fosfocytocin_TMS_26	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2660.73
Gas Chromatography	Fosfocytocin_TMS_27	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2825.72
Gas Chromatography	Fosfocytocin_TMS_28	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2689.48
Gas Chromatography	Fosfocytocin_TMS_29	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	standard polar	2025-10-23	2355.97
Gas Chromatography	Fosfocytocin_TMS_30	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2856.08
Gas Chromatography	Fosfocytocin_TMS_31	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1666.59
Gas Chromatography	Fosfocytocin_TMS_32	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1582.57
Gas Chromatography	Fosfocytocin_TMS_33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	2697.22
Gas Chromatography	Fosfocytocin_TMS_34	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	1683.12
Gas Chromatography	Fosfocytocin_TMS_35	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O	standard polar	2025-10-23	2344.86
Gas Chromatography	Fosfocytocin_TMS_36	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	1955.1
Gas Chromatography	Fosfocytocin_TMS_37	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	2685.81
Gas Chromatography	Fosfocytocin_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O	standard polar	2025-10-23	2736.64
Gas Chromatography	Fosfocytocin_TMS_39	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard polar	2025-10-23	2517.97
Gas Chromatography	Fosfocytocin_TMS_40	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard polar	2025-10-23	3207.56
Gas Chromatography	Fosfocytocin_TMS_41	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N1	standard polar	2025-10-23	1231.88
Gas Chromatography	Fosfocytocin_TMS_42	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1089.71
Gas Chromatography	Fosfocytocin_TMS_43	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1249.86
Gas Chromatography	Fosfocytocin_TMS_44	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1850.38
Gas Chromatography	Fosfocytocin_TMS_45	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1138.01
Gas Chromatography	Fosfocytocin_TMS_46	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1192.44
Gas Chromatography	Fosfocytocin_TMS_47	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	682.477
Gas Chromatography	Fosfocytocin_TMS_48	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1913.77
Gas Chromatography	Fosfocytocin_TMS_49	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2020.87
Gas Chromatography	Fosfocytocin_TMS_50	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2322.85
Gas Chromatography	Fosfocytocin_TMS_51	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1936.92
Gas Chromatography	Fosfocytocin_TMS_52	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-23	1401.94
Gas Chromatography	Fosfocytocin_TMS_53	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	1030.08
Gas Chromatography	Fosfocytocin_TMS_54	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	3522.43
Gas Chromatography	Fosfocytocin_TMS_55	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	778.929
Gas Chromatography	Fosfocytocin_TMS_56	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O)=N1	standard polar	2025-10-23	141.913
Gas Chromatography	Fosfocytocin_TMS_57	C[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2420.56
Gas Chromatography	Fosfocytocin_TMS_58	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN(O)C=O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	957.558
Gas Chromatography	Fosfocytocin_TMS_59	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	967.236
Gas Chromatography	Fosfocytocin_TMS_60	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	1840.09
Gas Chromatography	Fosfocytocin_TMS_61	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	standard polar	2025-10-23	2636.92
Gas Chromatography	Fosfocytocin_TMS_62	C[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN(O)C=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=N1	standard polar	2025-10-23	202.604

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	2	Human feces; Human sputum; Human urine; Human supragingival plaque; Human ; Human saliva; Human mucosa; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00017576

Chemspider ID

169502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195506

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Fosfocytocin (MMDBc0021310)

MOL for #<Metabolite:0x00007f8ae081dab8>

3D MOL for #<Metabolite:0x00007f8ae081dab8>

3D SDF for #<Metabolite:0x00007f8ae081dab8>

3D-SDF for #<Metabolite:0x00007f8ae081dab8>

PDB for #<Metabolite:0x00007f8ae081dab8>

3D PDB for #<Metabolite:0x00007f8ae081dab8>

SMILES for #<Metabolite:0x00007f8ae081dab8>

INCHI for #<Metabolite:0x00007f8ae081dab8>

Structure for #<Metabolite:0x00007f8ae081dab8>

3D Structure for #<Metabolite:0x00007f8ae081dab8>