MiMeDB: Showing metabocard for D-Allose 6-phosphate (MMDBc0030312)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:02:56 UTC

Update Date

2022-08-31 17:43:32 UTC

Metabolite ID

MMDBc0030312

Metabolite Identification

Common Name

D-Allose 6-phosphate

Description

Allose-6-phosphate is an ester of allose with phosphoric acid,, made in the course of allose metabolism. Allose is an aldohexose sugar. It is a relatively rare monosaccharide.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 07101212542D          
 
 16 16  0  0  1  0            999 V2000
   14.2522   -9.3614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779   -9.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4265   -9.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2401  -10.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2401   -8.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3993  -10.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2489  -10.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2581  -11.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9606  -10.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756  -11.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5554  -11.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813  -10.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6872  -11.3822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9816  -12.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3898  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4049  -11.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030312

> <DATABASE_NAME>
MIME

> <SMILES>
OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-IVMDWMLBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.531589452082816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-12         0                                  
HETATM    1  P   UNK     0      26.604 -17.475   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      28.145 -17.475   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.063 -17.463   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.582 -19.005   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.582 -15.933   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.745 -18.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.331 -19.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.348 -21.264   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.660 -18.960   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.688 -22.026   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.037 -22.054   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.005 -19.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.016 -21.247   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.699 -23.639   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      34.328 -18.932   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.356 -22.009   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7   12                                                       
CONECT   10    8   13   14                                                  
CONECT   11    8                                                            
CONECT   12    9   15   13                                                  
CONECT   13   10   16   12                                                  
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Synonyms

Value	Source
D-Allose 6-phosphoric acid	Generator

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

{[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid

CAS Registry Number

56-73-5

SMILES

OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1

InChI Key

NBSCHQHZLSJFNQ-IVMDWMLBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose 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

Hexose phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	31.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.1	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	20.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0490000000-1a5b3049c27a2a9b8996	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dm-4940000000-cbc695bef22278b36879	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uka-8900000000-320e52be29673422365e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-6290000000-e76ad7d6142e19f5a9c2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e27be76de6d71ada7083	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-9540d84c7e74555e7a01	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

Metabolic Reactions

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02962

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for D-Allose 6-phosphate (MMDBc0030312)

MOL for #<Metabolite:0x00007fdb382a0588>

3D MOL for #<Metabolite:0x00007fdb382a0588>

3D SDF for #<Metabolite:0x00007fdb382a0588>

3D-SDF for #<Metabolite:0x00007fdb382a0588>

PDB for #<Metabolite:0x00007fdb382a0588>

3D PDB for #<Metabolite:0x00007fdb382a0588>

SMILES for #<Metabolite:0x00007fdb382a0588>

INCHI for #<Metabolite:0x00007fdb382a0588>

Structure for #<Metabolite:0x00007fdb382a0588>

3D Structure for #<Metabolite:0x00007fdb382a0588>