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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:54:16 UTC

Update Date

2021-10-01 21:19:12 UTC

HMDB ID

HMDB0250796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Ribose 1-phosphate

Description

D-Ribose 1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review a significant number of articles have been published on D-Ribose 1-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-ribose 1-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Ribose 1-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112109542D          

 14 14  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.3415   -2.3300    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
   -0.7478   -1.9119    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250796

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)

> <INCHI_KEY>
YXJDFQJKERBOBM-UHFFFAOYSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.109

> <EXACT_MASS>
230.019154312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.338000610648557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218897432342066

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553760127282273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597090040385

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.011  -2.943   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       0.637  -4.349   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      -1.396  -3.569   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
CONECT   13    3                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
D-Ribose 1-phosphoric acid	Generator
{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonate	HMDB

Chemical Formula

C₅H₁₁O₈P

Average Molecular Weight

230.109

Monoisotopic Molecular Weight

230.019154312

IUPAC Name

{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

Traditional Name

[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)

InChI Key

YXJDFQJKERBOBM-UHFFFAOYSA-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
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2.4	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	40.83 m³·mol⁻¹	ChemAxon
Polarizability	18.34 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
DeepCCS	[M+H]+	140.781	30932474
DeepCCS	[M-H]-	138.393	30932474
DeepCCS	[M-2H]-	173.816	30932474
DeepCCS	[M+Na]+	149.162	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	140.1	32859911
AllCCS	[M+Na-2H]-	140.7	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Ribose 1-phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)OC(CO)C1O	2086.7	Semi standard non polar	33892256
D-Ribose 1-phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)OC(CO)C1O	1903.6	Standard non polar	33892256
D-Ribose 1-phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(OP(=O)(O)O)OC(CO)C1O	3478.7	Standard polar	33892256
D-Ribose 1-phosphate,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	2071.6	Semi standard non polar	33892256
D-Ribose 1-phosphate,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	1895.2	Standard non polar	33892256
D-Ribose 1-phosphate,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	3426.3	Standard polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O	2115.1	Semi standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O	2051.7	Standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O	2892.1	Standard polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O[Si](C)(C)C	2050.7	Semi standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O[Si](C)(C)C	2013.7	Standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O[Si](C)(C)C	2933.3	Standard polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)OC(CO)C1O	2097.0	Semi standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)OC(CO)C1O	2027.4	Standard non polar	33892256
D-Ribose 1-phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)OC(CO)C1O	2876.0	Standard polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2099.6	Semi standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2126.3	Standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2618.5	Standard polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2094.9	Semi standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2127.3	Standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2602.2	Standard polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	2075.5	Semi standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	2094.6	Standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	2557.1	Standard polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(CO)C1O	2058.6	Semi standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(CO)C1O	2148.4	Standard non polar	33892256
D-Ribose 1-phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(CO)C1O	2536.9	Standard polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2061.5	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2131.4	Standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2350.8	Standard polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2075.9	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2204.5	Standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2350.1	Standard polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2075.2	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2202.0	Standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2341.7	Standard polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	2053.7	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	2163.3	Standard non polar	33892256
D-Ribose 1-phosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	2306.1	Standard polar	33892256
D-Ribose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2052.0	Semi standard non polar	33892256
D-Ribose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2181.2	Standard non polar	33892256
D-Ribose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2177.1	Standard polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O)C(O)C1O	2343.6	Semi standard non polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O)C(O)C1O	2184.0	Standard non polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O)C(O)C1O	3535.3	Standard polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	2343.0	Semi standard non polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	2143.7	Standard non polar	33892256
D-Ribose 1-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O)C1O	3439.6	Standard polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	2532.9	Semi standard non polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	2476.0	Standard non polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	3002.4	Standard polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC1OC(CO)C(O)C1O)O[Si](C)(C)C(C)(C)C	2490.7	Semi standard non polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC1OC(CO)C(O)C1O)O[Si](C)(C)C(C)(C)C	2490.1	Standard non polar	33892256
D-Ribose 1-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC1OC(CO)C(O)C1O)O[Si](C)(C)C(C)(C)C	2936.4	Standard polar	33892256
D-Ribose 1-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO)C1O	2718.0	Semi standard non polar	33892256
D-Ribose 1-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO)C1O	2745.3	Standard non polar	33892256
D-Ribose 1-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO)C1O	2801.7	Standard polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2912.8	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2905.0	Standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2731.2	Standard polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2888.0	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2953.7	Standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2726.4	Standard polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2888.5	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2954.6	Standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2720.6	Standard polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2874.3	Semi standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2896.6	Standard non polar	33892256
D-Ribose 1-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2678.8	Standard polar	33892256
D-Ribose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3050.2	Semi standard non polar	33892256
D-Ribose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3071.0	Standard non polar	33892256
D-Ribose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2683.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-98736a1ab6e6257e135f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Ribose 1-phosphate GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-11-03	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 - D-Ribose 1-phosphate 10V, Positive-QTOF	splash10-0159-0900000000-6d6c0c7544f77dfb0c41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Ribose 1-phosphate 20V, Positive-QTOF	splash10-00lr-7910000000-9441b177b385255d831b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Ribose 1-phosphate 40V, Positive-QTOF	splash10-0a4m-9000000000-a9998928687caae44190	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Ribose 1-phosphate 10V, Negative-QTOF	splash10-004i-3090000000-4bb2aedb7cfc3f4c2255	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Ribose 1-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-e5ae44d04fcc61ba1d70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Ribose 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-00ffef4ac2a980d6a310	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Pyrimidine/purine nucleoside phosphorylase

General function:: Not Available
Specific function:: Catalyzes the phosphorolysis of diverse nucleosides, yielding D-ribose 1-phosphate and the respective free bases. Can use uridine, adenosine, guanosine, cytidine, thymidine, inosine and xanthosine as substrates. Also catalyzes the reverse reactions.
Gene Name:: PPNP
Uniprot ID:: A1A863
Molecular weight:: 10234.335

Enzyme Details

2. Pyrimidine/purine nucleoside phosphorylase

General function:: Not Available
Specific function:: Catalyzes the phosphorolysis of diverse nucleosides, yielding D-ribose 1-phosphate and the respective free bases. Can use uridine, adenosine, guanosine, cytidine, thymidine, inosine and xanthosine as substrates. Also catalyzes the reverse reactions.
Gene Name:: PPNP
Uniprot ID:: Q186L5
Molecular weight:: 11779.35

Enzyme Details

3. Purine nucleoside phosphorylase BT_4389

General function:: Not Available
Specific function:: Purine nucleoside enzyme that catalyzes the phosphorolysis of adenosine and inosine nucleosides, yielding D-ribose 1-phosphate and the respective free bases, adenine and hypoxanthine. Also catalyzes the phosphorolysis of S-methyl-5'-thioadenosine into adenine and S-methyl-5-thio-alpha-D-ribose 1-phosphate. Also has adenosine deaminase activity.
Gene Name:: (GENBANK) CONSERVED HYPOTHETICAL PROTEIN
Uniprot ID:: Q89ZI8
Molecular weight:: 30118.085

Enzyme Details

4. Purine nucleoside phosphorylase SH1728

General function:: Not Available
Specific function:: Purine nucleoside enzyme that catalyzes the phosphorolysis of adenosine and inosine nucleosides, yielding D-ribose 1-phosphate and the respective free bases, adenine and hypoxanthine. Also catalyzes the phosphorolysis of S-methyl-5'-thioadenosine into adenine and S-methyl-5-thio-alpha-D-ribose 1-phosphate. Also has adenosine deaminase activity.
Gene Name:: (GENBANK) UNNAMED PROTEIN PRODUCT; SIMILAR TO UNKNOWN PROTEIN
Uniprot ID:: Q4L5N8
Molecular weight:: 30426.01

Enzyme Details

5. Pyrimidine/purine nucleoside phosphorylase

General function:: Not Available
Specific function:: Catalyzes the phosphorolysis of diverse nucleosides, yielding D-ribose 1-phosphate and the respective free bases. Can use uridine, adenosine, guanosine, cytidine, thymidine, inosine and xanthosine as substrates. Also catalyzes the reverse reactions.
Gene Name:: PPNP
Uniprot ID:: Q5PFU0
Molecular weight:: 10188.465

Enzyme Details

6. Purine nucleoside phosphorylase LACC1

General function:: Not Available
Specific function:: Purine nucleoside enzyme that catalyzes the phosphorolysis of adenosine, guanosine and inosine nucleosides, yielding D-ribose 1-phosphate and the respective free bases, adenine, guanine and hypoxanthine (PubMed:31978345). Also catalyzes the phosphorolysis of S-methyl-5'-thioadenosine into adenine and S-methyl-5-thio-alpha-D-ribose 1-phosphate (PubMed:31978345). Also has adenosine deaminase activity (PubMed:31978345). Acts as a regulator of innate immunity in macrophages by modulating the purine nucleotide metabolism, thereby regulating the metabolic function and bioenergetic state of macrophages (PubMed:31978345). Enables a purine nucleotide cycle between adenosine and inosine monophosphate and adenylosuccinate that prevents cytoplasmic acidification and balances the cytoplasmic-mitochondrial redox interface (PubMed:31978345). The purine nucleotide cycle consumes aspartate and releases fumarate in a manner involving fatty acid oxidation and ATP-citrate lyase activity (PubMed:31978345). Participates in pattern recognition receptor (PRR)-induced cytokines in macrophages: associates with the NOD2-signaling complex and promotes optimal NOD2-induced signaling, cytokine secretion and bacterial clearance (PubMed:28593945, PubMed:31875558). Localizes to the endoplasmic reticulum upon PRR stimulation of macrophages and associates with endoplasmic reticulum-stress sensors, promoting the endoplasmic reticulum unfolded protein response (UPR) (PubMed:31875558). Does not show laccase activity (PubMed:27959965, PubMed:31978345).
Gene Name:: LACC1
Uniprot ID:: Q8IV20
Molecular weight:: 47779.575

Showing metabocard for D-Ribose 1-phosphate (HMDB0250796)

MOL for HMDB0250796 (D-Ribose 1-phosphate)

3D MOL for HMDB0250796 (D-Ribose 1-phosphate)

3D SDF for HMDB0250796 (D-Ribose 1-phosphate)

3D-SDF for HMDB0250796 (D-Ribose 1-phosphate)

PDB for HMDB0250796 (D-Ribose 1-phosphate)

3D PDB for HMDB0250796 (D-Ribose 1-phosphate)

SMILES for HMDB0250796 (D-Ribose 1-phosphate)

INCHI for HMDB0250796 (D-Ribose 1-phosphate)

Structure for HMDB0250796 (D-Ribose 1-phosphate)

3D Structure for HMDB0250796 (D-Ribose 1-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes