MiMeDB: Showing metabocard for L-Alanyl-tRNA (MMDBc0031912)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:38 UTC

Update Date

2022-08-31 18:26:17 UTC

Metabolite ID

MMDBc0031912

Metabolite Identification

Common Name

L-Alanyl-tRNA

Description

NULL

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041517172D          
 
 20 20  0  0  1  0            999 V2000
   18.5164  -11.7081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6951  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414  -11.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5164  -10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5164  -12.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798  -12.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9798  -12.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2646  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646  -13.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6951  -13.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5493  -12.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5493  -12.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2646  -14.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8454  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865  -13.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2097  -12.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -12.2379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634  -12.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -11.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884  -13.0629    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
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031912

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
RWHOZGRAXYWRNX-RWOPYEJCSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.114

> <EXACT_MASS>
339.996049887

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811460935136097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.1796712806666663

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4915079093370291

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649397555635149

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
57.6692

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  P   UNK     0      34.564 -21.855   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      33.031 -21.862   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.104 -21.855   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.564 -20.322   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.564 -23.395   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.696 -22.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.696 -24.165   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.361 -21.862   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      30.361 -24.935   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      33.031 -24.935   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      29.025 -22.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.025 -24.165   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.361 -26.468   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      27.711 -21.862   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      27.788 -24.935   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.525 -22.844   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      24.985 -22.844   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      23.452 -22.851   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.985 -21.311   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.992 -24.384   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    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8   14   12                                                  
CONECT   12    9   15   11                                                  
CONECT   13    9                                                            
CONECT   14   11   16                                                       
CONECT   15   12                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

Synonyms

Value	Source
Mannose-1,6-bisphosphate, (L)-isomer	MeSH
Mannose-1,6-bisphosphate, (alpha-D)-isomer	MeSH
Man1,6BP	MeSH
Mannose-1,6-bisphosphate	MeSH

Molecular Formula

C₆H₁₄O₁₂P₂

Average Mass

340.114

Monoisotopic Mass

339.996049887

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5+,6-/m1/s1

InChI Key

RWHOZGRAXYWRNX-RWOPYEJCSA-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
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	16 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.67 m³·mol⁻¹	ChemAxon
Polarizability	24.81 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_18) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2169000000-7496db21481f5c6646f1	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-8194000000-0ab11c338e7462b1784e	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9710000000-04febc887536086e1a99	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-7319000000-8f0f5f6bb5550e944766	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e67858a197b35311ba75	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-44fd1ff1d686ff20aa4f	2015-09-15	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

Feces

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
MMDBr0003985	D-Mannose 1-phosphate	L-Alanyl-tRNA	Not Available		VMH	10085245

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
Human Feces	Detected but not Quantified									HMDB

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

C03693

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

Pirard M, Achouri Y, Collet JF, Schollen E, Matthijs G, Van Schaftingen E: Kinetic properties and tissular distribution of mammalian phosphomannomutase isozymes. Biochem J. 1999 Apr 1;339 ( Pt 1):201-7. [PubMed:10085245 ]

Showing metabocard for L-Alanyl-tRNA (MMDBc0031912)

MOL for #<Metabolite:0x00007fed14301ae8>

3D MOL for #<Metabolite:0x00007fed14301ae8>

3D SDF for #<Metabolite:0x00007fed14301ae8>

3D-SDF for #<Metabolite:0x00007fed14301ae8>

PDB for #<Metabolite:0x00007fed14301ae8>

3D PDB for #<Metabolite:0x00007fed14301ae8>

SMILES for #<Metabolite:0x00007fed14301ae8>

INCHI for #<Metabolite:0x00007fed14301ae8>

Structure for #<Metabolite:0x00007fed14301ae8>

3D Structure for #<Metabolite:0x00007fed14301ae8>