MiMeDB: Showing metabocard for beta-D-Fructofuranose 6-phosphate (MMDBc0047844)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:45:32 UTC

Update Date

2023-02-23 19:34:55 UTC

Metabolite ID

MMDBc0047844

Metabolite Identification

Common Name

beta-D-Fructofuranose 6-phosphate

Description

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1652303082008122D          

 16 16  0  0  0  0            999 V2000
    0.3278    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.1424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -0.4096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.6646    0.0000 O   0  5  0  0  0  0  0  0  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
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <DATABASE_ID>
MMDBc0047844

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1(O)OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2

> <INCHI_KEY>
BGWGXPAPYGQALX-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.445679907528756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280461

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
162.57000000000002

> <JCHEM_REFRACTIVITY>
44.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  O   UNK     0       0.612   1.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.634   0.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.158  -1.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.382  -1.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.858   0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.099   0.820   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.243  -0.210   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.323   0.820   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.947  -0.744   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.435  -0.346   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.063  -2.366   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.287  -2.366   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -4.708   0.266   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -5.852  -0.765   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -5.028   1.772   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.388  -1.241   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    3    6    1                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    9    1    8                                             
CONECT    6    2    7                                                       
CONECT    7    6   13                                                       
CONECT    8    5                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    7   15   14   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Synonyms

Value	Source
Β-D-fructofuranose 6-phosphoric acid	Generator

Molecular Formula

C₆H₁₁O₉P

Average Mass

258.12

Monoisotopic Mass

258.015166092

IUPAC Name

[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

Traditional Name

[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

CAS Registry Number

Not Available

SMILES

OCC1(O)OC(COP([O-])([O-])=O)C(O)C1O

InChI Identifier

InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2

InChI Key

BGWGXPAPYGQALX-UHFFFAOYSA-L

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
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a hexose-6-phosphate (TAGATOSE-6-PHOSPHATE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	70.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.9	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.99 m³·mol⁻¹	ChemAxon
Polarizability	20.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0590000000-a128254231db82cbeed3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-3970000000-41428d54406a6a6fc531	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ea-9400000000-64d30c4b15267a71ffc5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-ca106419b15fc09fafed	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3390000000-80d4dd29264cfcbf333c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-9300000000-b7e7dd5293fc65eadf9f	2015-09-15	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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

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

5083448

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for beta-D-Fructofuranose 6-phosphate (MMDBc0047844)

MOL for #<Metabolite:0x00007fec9d72ad30>

3D MOL for #<Metabolite:0x00007fec9d72ad30>

3D SDF for #<Metabolite:0x00007fec9d72ad30>

3D-SDF for #<Metabolite:0x00007fec9d72ad30>

PDB for #<Metabolite:0x00007fec9d72ad30>

3D PDB for #<Metabolite:0x00007fec9d72ad30>

SMILES for #<Metabolite:0x00007fec9d72ad30>

INCHI for #<Metabolite:0x00007fec9d72ad30>

Structure for #<Metabolite:0x00007fec9d72ad30>

3D Structure for #<Metabolite:0x00007fec9d72ad30>