MiMeDB: Showing metabocard for L-histidinol phosphate (MMDBc0053400)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:23:14 UTC

Update Date

2022-09-01 02:26:26 UTC

Metabolite ID

MMDBc0053400

Metabolite Identification

Common Name

L-histidinol phosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303082008142D          

 16 15  0  0  0  0            999 V2000
    0.3897    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3897   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -0.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  5  7  1  1  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053400

> <DATABASE_NAME>
MIME

> <SMILES>
OP(O)(O)=O.[H][C@@](N)(CO)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O.H3O4P/c7-5(3-10)1-6-2-8-4-9-6;1-5(2,3)4/h2,4-5,10H,1,3,7H2,(H,8,9);(H3,1,2,3,4)/t5-;/m0./s1

> <INCHI_KEY>
HUPYFQBEVBXQGZ-JEDNCBNOSA-N

> <FORMULA>
C6H14N3O5P

> <MOLECULAR_WEIGHT>
239.1662

> <EXACT_MASS>
239.067107085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
14.653999130053691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol; phosphoric acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.6698298503333333

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.128179925243142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384

> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417

> <JCHEM_POLAR_SURFACE_AREA>
74.92999999999999

> <JCHEM_REFRACTIVITY>
38.191599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HSO; phosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       0.727   0.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.973  -1.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.606   2.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.043  -3.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.606   1.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.727  -0.945   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.940   0.595   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.497  -3.314   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.518  -1.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.940   3.675   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.473   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.473  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.933   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.013   0.000   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       7.473   0.000   0.000  0.00  0.00           P+0
HETATM   16  H   UNK     0       0.727   2.135   0.000  0.00  0.00           H+0
CONECT    1    5    6                                                       
CONECT    2    6    8                                                       
CONECT    3    5   10                                                       
CONECT    4    8    9                                                       
CONECT    5    1    3    7   16                                             
CONECT    6    1    2    9                                                  
CONECT    7    5                                                            
CONECT    8    2    4                                                       
CONECT    9    4    6                                                       
CONECT   10    3                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15   11   12   13   14                                             
CONECT   16    5                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Synonyms

Value	Source
L-Histidinol phosphoric acid	Generator

Molecular Formula

C₆H₁₄N₃O₅P

Average Mass

239.1662

Monoisotopic Mass

239.067107085

IUPAC Name

(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol; phosphoric acid

Traditional Name

HSO; phosphoric acid

CAS Registry Number

Not Available

SMILES

OP(O)(O)=O.[H][C@@](N)(CO)CC1=CN=CN1

InChI Identifier

InChI=1S/C6H11N3O.H3O4P/c7-5(3-10)1-6-2-8-4-9-6;1-5(2,3)4/h2,4-5,10H,1,3,7H2,(H,8,9);(H3,1,2,3,4)/t5-;/m0./s1

InChI Key

HUPYFQBEVBXQGZ-JEDNCBNOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Organic phosphoric acid derivative
Heteroaromatic compound
Imidazole
Azole
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
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
Water Solubility	129 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-0.04	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	74.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.19 m³·mol⁻¹	ChemAxon
Polarizability	14.65 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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2022-08-08	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	Proteobacteria	260	Pig ; Human feces; Cattle ; Human ; Chicken ; River trout ; Sheep ; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Bacteroidetes	10	Human ; Human feces
Bacteria	Firmicutes	80	Human feces; Human ; Catfish ; Cattle
Bacteria	Deinococcus-thermus	1
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown
Bacteria	Thermotogae	4
Bacteria	Chlorobi	9
Bacteria	Actinobacteria	35	Human ; Human feces; Cattle
Bacteria	Verrucomicrobia	2	Human ; Human feces
Bacteria	Aquificae	2
Bacteria	Spirochaetes	5	Pig ; Human
Bacteria	Cyanobacteria	13	Human
Bacteria	Chloroflexi	5
Archaea/Archaea	Euryarchaeota	28
Archaea	Euryarchaeota	2
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Archaea/Archaea	Crenarchaeota	1
Bacteria	nah	1

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

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

21145005

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 L-histidinol phosphate (MMDBc0053400)

MOL for #<Metabolite:0x00007fdb47c87308>

3D MOL for #<Metabolite:0x00007fdb47c87308>

3D SDF for #<Metabolite:0x00007fdb47c87308>

3D-SDF for #<Metabolite:0x00007fdb47c87308>

PDB for #<Metabolite:0x00007fdb47c87308>

3D PDB for #<Metabolite:0x00007fdb47c87308>

SMILES for #<Metabolite:0x00007fdb47c87308>

INCHI for #<Metabolite:0x00007fdb47c87308>

Structure for #<Metabolite:0x00007fdb47c87308>

3D Structure for #<Metabolite:0x00007fdb47c87308>