MiMeDB: Showing metabocard for 1-amino-1-deoxy-scyllo-inositol 4-phosphate (MMDBc0056387)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 21:04:10 UTC

Update Date

2022-08-12 20:09:42 UTC

Metabolite ID

MMDBc0056387

Metabolite Identification

Common Name

1-amino-1-deoxy-scyllo-inositol 4-phosphate

Description

1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-) belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group. Based on a literature review a significant number of articles have been published on 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172223042D          

 22 22  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   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
    2.1434   -0.4125    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -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   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 15  1  1  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  1 17  1  1  0  0  0
  2 18  1  6  0  0  0
  3 19  1  6  0  0  0
  4 20  1  1  0  0  0
  5 21  1  1  0  0  0
  6 22  1  6  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
MMDBc0056387

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
AYESCHMRXGYEFV-CDRYSYESSA-M

> <FORMULA>
C6H13NO8P

> <MOLECULAR_WEIGHT>
258.143

> <EXACT_MASS>
258.038426961

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.741122973359545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2R,3S,4s,5R,6S)-4-amino-2,3,5,6-tetrahydroxycyclohexyl hydrogen phosphate

> <JCHEM_LOGP>
-5.025335661665868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1978117276677205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1680537024318483

> <JCHEM_PKA_STRONGEST_BASIC>
8.587589169715928

> <JCHEM_POLAR_SURFACE_AREA>
176.52999999999997

> <JCHEM_REFRACTIVITY>
47.1837

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1r,2R,3S,4s,5R,6S)-4-amino-2,3,5,6-tetrahydroxycyclohexyl hydrogen phosphate

> <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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -1.334  -2.310   0.000  0.00  0.00           P+0
HETATM   17  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   17                                             
CONECT    2    1    4    8   18                                             
CONECT    3    1    5    9   19                                             
CONECT    4    2    6   10   20                                             
CONECT    5    3    6   11   21                                             
CONECT    6    4    5   15   22                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    6   16                                                       
CONECT   16   12   13   14   15                                             
CONECT   17    1                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

Synonyms

Value	Source
1-Amino-1-deoxy-scyllo-inositol 4-phosphate	ChEBI
1-Ammonio-1-deoxy-scyllo-inositol 4-phosphate anion	ChEBI
1-Amino-1-deoxy-scyllo-inositol 4-phosphoric acid	Generator
1-Ammonio-1-deoxy-scyllo-inositol 4-phosphoric acid anion	Generator
1-Ammonio-1-deoxy-scyllo-inositol 4-phosphoric acid(1-)	Generator

Molecular Formula

C₆H₁₃NO₈P

Average Mass

258.143

Monoisotopic Mass

258.038426961

IUPAC Name

(1r,2R,3S,4s,5R,6S)-4-amino-2,3,5,6-tetrahydroxycyclohexyl hydrogen phosphate

Traditional Name

(1r,2R,3S,4s,5R,6S)-4-amino-2,3,5,6-tetrahydroxycyclohexyl hydrogen phosphate

CAS Registry Number

Not Available

SMILES

[H][C@]1(N)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OP(O)([O-])=O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-

InChI Key

AYESCHMRXGYEFV-CDRYSYESSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Aminocyclitols

Alternative Parents

Substituents

Aminocyclitol
Cyclohexanol
Cyclohexylamine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
1,2-aminoalcohol
Secondary alcohol
Polyol
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

inositol phosphate oxoanion (CHEBI:58325 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5	ChemAxon
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.18 m³·mol⁻¹	ChemAxon
Polarizability	20.74 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

Not Available

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	Actinobacteria	2

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

26331121

KEGG Compound ID

Not Available

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

58325

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 1-amino-1-deoxy-scyllo-inositol 4-phosphate (MMDBc0056387)

MOL for #<Metabolite:0x00007fdb056b1740>

3D MOL for #<Metabolite:0x00007fdb056b1740>

3D SDF for #<Metabolite:0x00007fdb056b1740>

3D-SDF for #<Metabolite:0x00007fdb056b1740>

PDB for #<Metabolite:0x00007fdb056b1740>

3D PDB for #<Metabolite:0x00007fdb056b1740>

SMILES for #<Metabolite:0x00007fdb056b1740>

INCHI for #<Metabolite:0x00007fdb056b1740>

Structure for #<Metabolite:0x00007fdb056b1740>

3D Structure for #<Metabolite:0x00007fdb056b1740>