MiMeDB: Showing metabocard for Streptidine 6-phosphate (MMDBc0053718)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:32:43 UTC

Update Date

2022-09-01 02:26:35 UTC

Metabolite ID

MMDBc0053718

Metabolite Identification

Common Name

Streptidine 6-phosphate

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006081517332D          
 
 22 22  0  0  1  0            999 V2000
   14.7208  -10.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7208  -11.5928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4352  -12.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1497  -11.5928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1497  -10.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4352  -10.3553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4352   -9.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063  -12.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8753  -12.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8753  -10.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063  -10.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4352  -12.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1364  -13.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8510  -12.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331  -14.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050  -10.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5905  -10.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050  -11.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4352   -8.7054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4352   -7.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -8.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6102   -8.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053718

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
UUUGVWGQJIFFRM-FUHDGFEASA-N

> <FORMULA>
C8H19N6O7P

> <MOLECULAR_WEIGHT>
342.249

> <EXACT_MASS>
342.105283974

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.34892658518138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-5.575847770387324

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.164243559038009

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.133653207811558

> <JCHEM_PKA_STRONGEST_BASIC>
11.71172293706629

> <JCHEM_POLAR_SURFACE_AREA>
251.24999999999997

> <JCHEM_REFRACTIVITY>
91.39209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptidine-6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      27.479 -20.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.479 -21.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.812 -22.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.146 -21.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.146 -20.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.812 -19.330   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.812 -17.790   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.145 -22.564   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.500 -22.422   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.500 -19.318   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      26.145 -19.330   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      28.812 -23.950   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      30.121 -24.720   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      31.455 -23.950   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      30.115 -26.260   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      24.836 -20.100   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      23.502 -19.330   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      24.836 -21.486   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      28.812 -16.250   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      28.812 -14.710   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.352 -16.250   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.272 -16.250   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6   19                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    1   16                                                       
CONECT   12    3   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

Synonyms

Value	Source
D-Streptamine, N,n'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphate)	ChEBI
Streptidine-6-phosphate	ChEBI
D-Streptamine, N,n'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphoric acid)	Generator
Streptidine 6-phosphoric acid	Generator
Streptidine-6-phosphoric acid	Generator

Molecular Formula

C₈H₁₉N₆O₇P

Average Mass

342.249

Monoisotopic Mass

342.105283974

IUPAC Name

{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

streptidine-6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1

InChI Key

UUUGVWGQJIFFRM-FUHDGFEASA-N

Chemical Taxonomy

Description

This compound 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

Organooxygen compounds

Class

Alcohols and polyols

Sub Class

Cyclic alcohols and derivatives

Direct Parent

Aminocyclitols

Alternative Parents

Substituents

Aminocyclitol
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic phosphate
Secondary alcohol
Guanidine
1,2-diol
Carboximidamide
Polyol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

scyllo-inositol phosphate (CHEBI:17913 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.57 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-5.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.13	ChemAxon
pKa (Strongest Basic)	11.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	251.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	29.35 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_5_37) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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
Bacteria	Actinobacteria	1

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

4444082

KEGG Compound ID

C01121

BioCyc ID

STREPTIDINE-6-PHOSPHATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280401

PDB ID

Not Available

ChEBI ID

17913

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 Streptidine 6-phosphate (MMDBc0053718)

MOL for #<Metabolite:0x00005634c27a86e8>

3D MOL for #<Metabolite:0x00005634c27a86e8>

3D SDF for #<Metabolite:0x00005634c27a86e8>

3D-SDF for #<Metabolite:0x00005634c27a86e8>

PDB for #<Metabolite:0x00005634c27a86e8>

3D PDB for #<Metabolite:0x00005634c27a86e8>

SMILES for #<Metabolite:0x00005634c27a86e8>

INCHI for #<Metabolite:0x00005634c27a86e8>

Structure for #<Metabolite:0x00005634c27a86e8>

3D Structure for #<Metabolite:0x00005634c27a86e8>