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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:59:16 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060393

Secondary Accession Numbers

HMDB60393

Metabolite Identification

Common Name

5-Deoxyribose-1-phosphate

Description

5-Deoxyribose-1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 5-Deoxyribose-1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Deoxyribose-1-phosphate exists in all living organisms, ranging from bacteria to humans. fluorouracil and 5-deoxyribose-1-phosphate can be biosynthesized from 5'-deoxy-5-fluorouridine; which is catalyzed by the enzyme thymidine phosphorylase. In humans, 5-deoxyribose-1-phosphate is involved in capecitabine action pathway. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Structure

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


  Mrv0541 05161317592D          

 13 13  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060393

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
XXQFKXPJJNBLSU-TXICZTDVSA-N

> <FORMULA>
C5H11O7P

> <MOLECULAR_WEIGHT>
214.1104

> <EXACT_MASS>
214.024239218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.1242051971225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-1.3788603406666664

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.219526154575139

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.155981210696972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6437250332552598

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
39.290099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-deoxyribose-1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.637  -4.349   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.396  -3.569   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.418  -2.316   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       0.011  -2.943   0.000  0.00  0.00           P+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4   11   12                                                  
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8   13                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11    2    5                                                       
CONECT   12    5   13                                                       
CONECT   13    8    9   10   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Deoxy-1-O-phosphono-alpha-D-ribofuranose	ChEBI
5-Deoxy-alpha-D-ribose-1-phosphate	ChEBI
5-Deoxy-1-O-phosphono-a-D-ribofuranose	Generator
5-Deoxy-1-O-phosphono-α-D-ribofuranose	Generator
5-Deoxy-a-D-ribose-1-phosphate	Generator
5-Deoxy-a-D-ribose-1-phosphoric acid	Generator
5-Deoxy-alpha-D-ribose-1-phosphoric acid	Generator
5-Deoxy-α-D-ribose-1-phosphate	Generator
5-Deoxy-α-D-ribose-1-phosphoric acid	Generator
5-Deoxyribose-1-phosphoric acid	Generator
5-Deoxy-a-D-ribose 1-phosphate	HMDB
5-Deoxy-a-D-ribose 1-phosphoric acid	HMDB
5-Deoxy-alpha-D-ribose 1-phosphoric acid	HMDB
5-Deoxy-α-D-ribose 1-phosphate	HMDB
5-Deoxy-α-D-ribose 1-phosphoric acid	HMDB
5-Deoxyribose-1-phosphate	ChEBI

Chemical Formula

C₅H₁₁O₇P

Average Molecular Weight

214.1104

Monoisotopic Molecular Weight

214.024239218

IUPAC Name

{[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy}phosphonic acid

Traditional Name

5-deoxyribose-1-phosphate

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1

InChI Key

XXQFKXPJJNBLSU-TXICZTDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetrahydrofuran
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

5-deoxyribose phosphate (CHEBI:48462 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Capecitabine Action Pathway (PathBank: SMP0000469)

Metabolic pathway

Capecitabine Metabolism Pathway (PathBank: SMP0000607)

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
Water Solubility	37.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.4	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.29 m³·mol⁻¹	ChemAxon
Polarizability	17.12 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	146.279	31661259
DarkChem	[M-H]-	144.045	31661259
DeepCCS	[M+H]+	138.534	30932474
DeepCCS	[M-H]-	136.233	30932474
DeepCCS	[M-2H]-	170.941	30932474
DeepCCS	[M+Na]+	145.162	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	137.7	32859911
AllCCS	[M+Na-2H]-	138.6	32859911
AllCCS	[M+HCOO]-	139.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxyribose-1-phosphate	C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	2930.4	Standard polar	33892256
5-Deoxyribose-1-phosphate	C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	1629.8	Standard non polar	33892256
5-Deoxyribose-1-phosphate	C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	1740.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxyribose-1-phosphate,1TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O	1830.5	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,1TMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C	1851.0	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,1TMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	1796.8	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1855.9	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1853.2	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1866.0	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TMS,isomer #4	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	1820.7	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1853.5	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1871.6	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2147.1	Standard polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1843.2	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1899.9	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2109.7	Standard polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1854.3	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1904.8	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2022.5	Standard polar	33892256
5-Deoxyribose-1-phosphate,4TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1887.2	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,4TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1923.8	Standard non polar	33892256
5-Deoxyribose-1-phosphate,4TMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1968.4	Standard polar	33892256
5-Deoxyribose-1-phosphate,1TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2053.1	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,1TBDMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2075.6	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,1TBDMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2034.9	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2302.4	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TBDMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2275.0	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TBDMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2288.8	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,2TBDMS,isomer #4	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2247.9	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2517.4	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2488.8	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2490.6	Standard polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2478.3	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2484.1	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #2	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2470.6	Standard polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2487.3	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2479.8	Standard non polar	33892256
5-Deoxyribose-1-phosphate,3TBDMS,isomer #3	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2388.0	Standard polar	33892256
5-Deoxyribose-1-phosphate,4TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2696.7	Semi standard non polar	33892256
5-Deoxyribose-1-phosphate,4TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2628.3	Standard non polar	33892256
5-Deoxyribose-1-phosphate,4TBDMS,isomer #1	C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2426.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxyribose-1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-c8a69fbbc409678cae69	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxyribose-1-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9120000000-879348d5449e2ca213cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxyribose-1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 10V, Positive-QTOF	splash10-0002-9220000000-5f09dbaee2c5978505dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 20V, Positive-QTOF	splash10-0002-9310000000-114397a9155dbe99d55b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 40V, Positive-QTOF	splash10-0002-9100000000-c4d81d3c665e3a91af96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 10V, Negative-QTOF	splash10-03fs-9180000000-dc874a1db4b973ead384	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-801ecd7338d22d460f12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-28a7bebfe7a8aa82e689	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 10V, Positive-QTOF	splash10-014j-9640000000-3ca621ebf36b97197849	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 20V, Positive-QTOF	splash10-0002-9100000000-8103e0107ce5acf6a5bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 40V, Positive-QTOF	splash10-0006-9000000000-a20a01baf8e1dc7b7d14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 10V, Negative-QTOF	splash10-002b-9000000000-bb9788533e65968dd6ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxyribose-1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Capecitabine Action Pathway		Not Available
Capecitabine Metabolism Pathway		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16637

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906327

PDB ID

Not Available

ChEBI ID

48462

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Thymidine phosphorylase

General function:: Involved in transferase activity, transferring glycosyl groups
Specific function:: May have a role in maintaining the integrity of the blood vessels. Has growth promoting activity on endothelial cells, angiogenic activity in vivo and chemotactic activity on endothelial cells in vitro. Catalyzes the reversible phosphorolysis of thymidine. The produced molecules are then utilized as carbon and energy sources or in the rescue of pyrimidine bases for nucleotide synthesis.
Gene Name:: TYMP
Uniprot ID:: P19971
Molecular weight:: 49954.965

Reactions

5'-Deoxy-5-fluorouridine + Phosphate → Fluorouracil + 5-Deoxyribose-1-phosphate	details

Showing metabocard for 5-Deoxyribose-1-phosphate (HMDB0060393)

MOL for HMDB0060393 (5-Deoxyribose-1-phosphate)

3D MOL for HMDB0060393 (5-Deoxyribose-1-phosphate)

3D SDF for HMDB0060393 (5-Deoxyribose-1-phosphate)

3D-SDF for HMDB0060393 (5-Deoxyribose-1-phosphate)

PDB for HMDB0060393 (5-Deoxyribose-1-phosphate)

3D PDB for HMDB0060393 (5-Deoxyribose-1-phosphate)

SMILES for HMDB0060393 (5-Deoxyribose-1-phosphate)

INCHI for HMDB0060393 (5-Deoxyribose-1-phosphate)

Structure for HMDB0060393 (5-Deoxyribose-1-phosphate)

3D Structure for HMDB0060393 (5-Deoxyribose-1-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions