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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059654

Secondary Accession Numbers

HMDB59654

Metabolite Identification

Common Name

Deoxyribose 5-monophosphate

Description

Deoxyribose 5-monophosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Deoxyribose 5-monophosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 10301209542D          

 16 16  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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
    0.9803   -0.1553    0.0000 C   0  0  1  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
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  1  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  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 11  1  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059654

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
KKZFLSZAWCYPOC-LMVFSUKVSA-N

> <FORMULA>
C5H11O7P

> <MOLECULAR_WEIGHT>
214.1104

> <EXACT_MASS>
214.024239218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.19955265730495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.5251322443333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255762605408527

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2299449119892785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2560418070675405

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
39.3231

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   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       1.830  -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       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.900   4.109   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.960   5.097   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.911   2.168   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -3.436   3.633   0.000  0.00  0.00           P+0
HETATM   14  H   UNK     0       2.432   2.779   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      -0.427   2.696   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.351  -0.049   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4   11                                                       
CONECT    3    1    4    6   14                                             
CONECT    4    2    3   12   15                                             
CONECT    5    1    7   12   16                                             
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8   13                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11    2   13                                                       
CONECT   12    4    5                                                       
CONECT   13    8    9   10   11                                             
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Deoxyribose 5-monophosphoric acid	Generator
{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonate	Generator

Chemical Formula

C₅H₁₁O₇P

Average Molecular Weight

214.1104

Monoisotopic Molecular Weight

214.024239218

IUPAC Name

{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1

InChI Identifier

InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1

InChI Key

KKZFLSZAWCYPOC-LMVFSUKVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

2-deoxy-D-ribofuranose 5-phosphate (CHEBI:44551 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059654)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	37.5 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.5	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-3.3	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	3	ChemAxon
Refractivity	39.32 m³·mol⁻¹	ChemAxon
Polarizability	17.2 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]+	146.854	31661259
DarkChem	[M-H]-	140.839	31661259
DeepCCS	[M+H]+	134.348	30932474
DeepCCS	[M-H]-	131.952	30932474
DeepCCS	[M-2H]-	165.966	30932474
DeepCCS	[M+Na]+	140.482	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	138.2	32859911
AllCCS	[M+Na-2H]-	139.1	32859911
AllCCS	[M+HCOO]-	140.1	32859911

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.	1.91 minutes	32390414
Predicted by Siyang on May 30, 2022	8.8832 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	465.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	46.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	269.9 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	236.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	770.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	551.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.1 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	627.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	733.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.0 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	427.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxyribose 5-monophosphate	[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1	2938.8	Standard polar	33892256
Deoxyribose 5-monophosphate	[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1	1723.0	Standard non polar	33892256
Deoxyribose 5-monophosphate	[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1	1877.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxyribose 5-monophosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	1922.0	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O)O	1894.2	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@H](O)C[C@@H]1O	1913.5	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	1923.7	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O1	1976.1	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	1965.2	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@H](O)C[C@@H]1O)O[Si](C)(C)C	1942.4	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	1970.5	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	1946.9	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2431.5	Standard polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	2011.9	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	1979.0	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	2244.6	Standard polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2011.9	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1966.1	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2212.8	Standard polar	33892256
Deoxyribose 5-monophosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1990.4	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1983.8	Standard non polar	33892256
Deoxyribose 5-monophosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2143.8	Standard polar	33892256
Deoxyribose 5-monophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	2162.8	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O)O	2148.4	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@H](O)C[C@@H]1O	2161.4	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	2351.2	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	2414.5	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2412.0	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@H](O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	2395.3	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2613.5	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2543.6	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2692.8	Standard polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	2625.3	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	2548.2	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	2567.2	Standard polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2632.6	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2548.2	Standard non polar	33892256
Deoxyribose 5-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2540.0	Standard polar	33892256
Deoxyribose 5-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2831.0	Semi standard non polar	33892256
Deoxyribose 5-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2665.4	Standard non polar	33892256
Deoxyribose 5-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2551.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyribose 5-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-8900000000-bbac09e85ecfa975ac5d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyribose 5-monophosphate GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9185000000-bfea5991ff0a9475e0b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyribose 5-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxyribose 5-monophosphate 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 - Deoxyribose 5-monophosphate 10V, Positive-QTOF	splash10-014j-2970000000-cdc4a62530459741c5b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 20V, Positive-QTOF	splash10-00kb-8910000000-6ff26af06268c2b66370	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 40V, Positive-QTOF	splash10-0002-9200000000-0131ffce75ffcd87adf5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 10V, Negative-QTOF	splash10-03fr-7290000000-1a30739879cfa184110e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 20V, Negative-QTOF	splash10-004i-9000000000-028afefebcf024e83912	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-d0ff8542f6b2487c7715	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 10V, Positive-QTOF	splash10-014j-8910000000-7c465e8be120df2e083a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 20V, Positive-QTOF	splash10-00r2-9200000000-4f0c0c2bf45b1986dd6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 40V, Positive-QTOF	splash10-0002-9100000000-a91ae5a4e7423371ee52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 10V, Negative-QTOF	splash10-01r2-9030000000-5eb77e97817ae8e3e50f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxyribose 5-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-23	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

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49866876

PDB ID

ORP

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Putative deoxyribose-phosphate aldolase

General function:: Involved in catalytic activity
Specific function:: Catalyzes a reversible aldol reaction between acetaldehyde and D-glyceraldehyde 3-phosphate to generate 2-deoxy-D-ribose 5-phosphate (By similarity).
Gene Name:: DERA
Uniprot ID:: Q9Y315
Molecular weight:: 35230.395

Reactions

Deoxyribose 5-monophosphate → Glyceraldehyde 3-phosphate + Acetaldehyde	details

Enzyme Details

2. Ribokinase

General function:: Involved in ribokinase activity
Specific function:: Not Available
Gene Name:: RBKS
Uniprot ID:: Q9H477
Molecular weight:: 34142.685

Reactions

Deoxyribose 5-monophosphate + ADP → Deoxyribose + Adenosine triphosphate	details

Enzyme Details

3. Phosphoglucomutase-2

General function:: Involved in intramolecular transferase activity, phosphotransferases
Specific function:: Catalyzes the conversion of the nucleoside breakdown products ribose-1-phosphate and deoxyribose-1-phosphate to the corresponding 5-phosphopentoses. May also catalyze the interconversion of glucose-1-phosphate and glucose-6-phosphate. Has low glucose 1,6-bisphosphate synthase activity.
Gene Name:: PGM2
Uniprot ID:: Q96G03
Molecular weight:: 68282.765

Reactions

Deoxyribose 1-phosphate → Deoxyribose 5-monophosphate	details

Enzyme Details

4. 2'-deoxynucleoside 5'-phosphate N-hydrolase 1

General function:: Not Available
Specific function:: Catalyzes the cleavage of the N-glycosidic bond of deoxyribonucleoside 5'-monophosphates to yield deoxyribose 5-phosphate and a purine or pyrimidine base. Deoxyribonucleoside 5'-monophosphates containing purine bases are preferred to those containing pyrimidine bases (By similarity).
Gene Name:: DNPH1
Uniprot ID:: O43598
Molecular weight:: 19108.255

Reactions

A deoxyribonucleoside 5'-monophosphate + H(2)0 → Deoxyribose 5-monophosphate + a purine or pyrimidine base	details

Showing metabocard for Deoxyribose 5-monophosphate (HMDB0059654)

MOL for HMDB0059654 (Deoxyribose 5-monophosphate)

3D MOL for HMDB0059654 (Deoxyribose 5-monophosphate)

3D SDF for HMDB0059654 (Deoxyribose 5-monophosphate)

3D-SDF for HMDB0059654 (Deoxyribose 5-monophosphate)

PDB for HMDB0059654 (Deoxyribose 5-monophosphate)

3D PDB for HMDB0059654 (Deoxyribose 5-monophosphate)

SMILES for HMDB0059654 (Deoxyribose 5-monophosphate)

INCHI for HMDB0059654 (Deoxyribose 5-monophosphate)

Structure for HMDB0059654 (Deoxyribose 5-monophosphate)

3D Structure for HMDB0059654 (Deoxyribose 5-monophosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions