MiMeDB: Showing metabocard for 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate (MMDBc0031553)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:38:56 UTC

Update Date

2022-08-31 18:21:43 UTC

Metabolite ID

MMDBc0031553

Metabolite Identification

Common Name

2(alpha-D-Mannosyl-6-phosphate)-D-glycerate

Description

2(alpha-d-mannosyl-6-phosphate)-d-glycerate belongs to the class of Hexoses. These are monosaccharides in which the sugar unit is a hexose. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218042D          

 22 22  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
M  CHG  3  15  -1  16  -1  17  -1
M  END
> <DATABASE_ID>
MMDBc0031553

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3

> <INCHI_KEY>
BOLXAGHGKNGVBE-UHFFFAOYSA-K

> <FORMULA>
C9H14O12P

> <MOLECULAR_WEIGHT>
345.174

> <EXACT_MASS>
345.022287424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.801883029595235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.4131411616666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3481191831666854

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2186389178062718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0496705103610067

> <JCHEM_POLAR_SURFACE_AREA>
211.92999999999998

> <JCHEM_REFRACTIVITY>
72.26339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3   10                                                       
CONECT    2    4   19                                                       
CONECT    3    1    8   20                                                  
CONECT    4    2    5   21                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    9   13                                                  
CONECT    8    3   14   15                                                  
CONECT    9    7   20   21                                                  
CONECT   10    1                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16   22                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19    2   22                                                       
CONECT   20    3    9                                                       
CONECT   21    4    9                                                       
CONECT   22   16   17   18   19                                             
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

Synonyms

Value	Source
2(a-D-Mannosyl-6-phosphate)-D-glycerate	Generator
2(a-D-Mannosyl-6-phosphoric acid)-D-glyceric acid	Generator
2(alpha-D-Mannosyl-6-phosphoric acid)-D-glyceric acid	Generator
2(Α-D-mannosyl-6-phosphate)-D-glycerate	Generator
2(Α-D-mannosyl-6-phosphoric acid)-D-glyceric acid	Generator

Molecular Formula

C₉H₁₄O₁₂P

Average Mass

345.174

Monoisotopic Mass

345.022287424

IUPAC Name

3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

Traditional Name

3-hydroxy-2-({3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)propanoate

CAS Registry Number

Not Available

SMILES

OCC(OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O)C([O-])=O

InChI Identifier

InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3

InChI Key

BOLXAGHGKNGVBE-UHFFFAOYSA-K

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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Sugar acid
Glyceric_acid
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD0-1063 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	84.8 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.4	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	211.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.26 m³·mol⁻¹	ChemAxon
Polarizability	27.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2219000000-37b0f1e4c7c55a6fc345	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9503000000-75ba96dc044035a01b88	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9600000000-86e1db55f63879f465e6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2209000000-26d2bea59ac23966f96e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4u-7903000000-cfb4e6d22e02a4143eec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-273e01a5cf6ad8a79781	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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

Not Available

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

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

25244266

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

Showing metabocard for 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate (MMDBc0031553)

MOL for #<Metabolite:0x0000559d05189028>

3D MOL for #<Metabolite:0x0000559d05189028>

3D SDF for #<Metabolite:0x0000559d05189028>

3D-SDF for #<Metabolite:0x0000559d05189028>

PDB for #<Metabolite:0x0000559d05189028>

3D PDB for #<Metabolite:0x0000559d05189028>

SMILES for #<Metabolite:0x0000559d05189028>

INCHI for #<Metabolite:0x0000559d05189028>

Structure for #<Metabolite:0x0000559d05189028>

3D Structure for #<Metabolite:0x0000559d05189028>