MiMeDB: Showing metabocard for [5-(aminomethyl)furan-3-yl]methyl diphosphate (MMDBc0055089)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:41:40 UTC

Update Date

2022-08-12 20:09:13 UTC

MiMeDB ID

MMDBc0055089

Metabolite Identification

Common Name

[5-(aminomethyl)furan-3-yl]methyl diphosphate

Description

[5-(aminomethyl)furan-3-yl]methyl diphosphate belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. Based on a literature review very few articles have been published on [5-(aminomethyl)furan-3-yl]methyl diphosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221412D          

 17 17  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4487    5.1288    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2737    3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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
   -0.1467    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055089

> <DATABASE_NAME>
MIME

> <SMILES>
NCC1=CC(COP(O)(=O)OP([O-])([O-])=O)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2

> <INCHI_KEY>
CWYTWLWLMJSIBB-UHFFFAOYSA-L

> <FORMULA>
C6H9NO8P2

> <MOLECULAR_WEIGHT>
285.086

> <EXACT_MASS>
284.98143741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05513180417313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)furan-2-yl]methanamine

> <JCHEM_LOGP>
-2.3766286651834045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2012169927682423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7649685968244682

> <JCHEM_PKA_STRONGEST_BASIC>
7.961403833892845

> <JCHEM_POLAR_SURFACE_AREA>
158.11

> <JCHEM_REFRACTIVITY>
53.24060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[4-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)furan-2-yl]methanamine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.109  -2.943   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -2.941   9.010   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -0.838   9.574   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -2.378   6.906   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.266   5.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.814   5.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.290  -0.290   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
HETATM   15  O   UNK     0      -0.274   7.470   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -1.608   8.240   0.000  0.00  0.00           P+0
HETATM   17  P   UNK     0      -0.274   5.930   0.000  0.00  0.00           P+0
CONECT    1    5    6                                                       
CONECT    2    6    7                                                       
CONECT    3    5   13                                                       
CONECT    4    5   14                                                       
CONECT    5    1    3    4                                                  
CONECT    6    1    2   13                                                  
CONECT    7    2                                                            
CONECT    8   16                                                            
CONECT    9   16                                                            
CONECT   10   16                                                            
CONECT   11   17                                                            
CONECT   12   17                                                            
CONECT   13    3    6                                                       
CONECT   14    4   17                                                       
CONECT   15   16   17                                                       
CONECT   16    8    9   10   15                                             
CONECT   17   11   12   14   15                                             
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Synonyms

Value	Source
[5-(Aminomethyl)furan-3-yl]methyl diphosphoric acid	Generator

Chemical Formula

C₆H₉NO₈P₂

Average Molecular Weight

285.086

Monoisotopic Molecular Weight

284.98143741

IUPAC Name

[4-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)furan-2-yl]methanamine

Traditional Name

[4-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)furan-2-yl]methanamine

CAS Registry Number

Not Available

SMILES

NCC1=CC(COP(O)(=O)OP([O-])([O-])=O)=CO1

InChI Identifier

InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2

InChI Key

CWYTWLWLMJSIBB-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Aralkylamine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.4	ChemAxon
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.24 m³·mol⁻¹	ChemAxon
Polarizability	22.06 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	Deposition Date
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	1
	Euryarchaeota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

58163965

KEGG Compound ID

Not Available

BioCyc ID

CPD-17180

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91819953

PDB ID

Not Available

ChEBI ID

88054

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 [5-(aminomethyl)furan-3-yl]methyl diphosphate (MMDBc0055089)

MOL for #<Metabolite:0x0000564abd589fe0>

3D MOL for #<Metabolite:0x0000564abd589fe0>

3D SDF for #<Metabolite:0x0000564abd589fe0>

3D-SDF for #<Metabolite:0x0000564abd589fe0>

PDB for #<Metabolite:0x0000564abd589fe0>

3D PDB for #<Metabolite:0x0000564abd589fe0>

SMILES for #<Metabolite:0x0000564abd589fe0>

INCHI for #<Metabolite:0x0000564abd589fe0>

Structure for #<Metabolite:0x0000564abd589fe0>

3D Structure for #<Metabolite:0x0000564abd589fe0>