MiMeDB: Showing metabocard for L-histidinol-phosphate (MMDBc0032120)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:03:13 UTC

Update Date

2022-08-31 18:30:42 UTC

Metabolite ID

MMDBc0032120

Metabolite Identification

Common Name

L-histidinol-phosphate

Description

NULL

Structure

MOL SDF PDB SMILES InChI

            
  Mrv0541 03181512282D          

 14 15  0  0  0  0            999 V2000
   -2.1429    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.9358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5  7  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032120

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC(Cl)=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8,14H

> <INCHI_KEY>
LMUKIFZFZRTUIY-UHFFFAOYSA-N

> <FORMULA>
C12H9ClO

> <MOLECULAR_WEIGHT>
204.65

> <EXACT_MASS>
204.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.15038560117293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-phenylphenol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.9209505326666663

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.471863822333075

> <JCHEM_PKA_STRONGEST_BASIC>
-6.405194769677933

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
57.9799

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-phenylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 18-MAR-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-15         0                                  
HETATM    1  C   UNK     0      -4.000   2.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.334   2.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.334   0.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.000  -0.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.666   0.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.666   2.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.333  -0.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333  -1.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -2.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335  -1.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.335  -0.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.001   0.563   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.001   2.103   0.000  0.00  0.00           O+0
HETATM   14 Cl   UNK     0       2.875  -1.747   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    8   12    5                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

Synonyms

Value	Source
L-Histidinol-phosphoric acid	Generator

Molecular Formula

C₁₂H₉ClO

Average Mass

204.65

Monoisotopic Mass

204.0341926

IUPAC Name

5-chloro-2-phenylphenol

Traditional Name

5-chloro-2-phenylphenol

CAS Registry Number

Not Available

SMILES

OC1=CC(Cl)=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H9ClO/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8,14H

InChI Key

LMUKIFZFZRTUIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Chlorinated biphenyls

Alternative Parents

Substituents

Chlorinated biphenyl
3-chlorophenol
3-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	4	ALOGPS
logP	3.92	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.98 m³·mol⁻¹	ChemAxon
Polarizability	21.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-a7d89eb15f9271b6a3e6	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0290000000-90a0a41fab3016e61430	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-7910000000-c2cd3101e31558cdc14e	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-9d9acadce0d0f762082b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-725e4cf275d8490ce96f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-0920000000-8f92addf4a52e2e76e28	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

13956205

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 ]

Showing metabocard for L-histidinol-phosphate (MMDBc0032120)

MOL for #<Metabolite:0x00007fdb125fd4b8>

3D MOL for #<Metabolite:0x00007fdb125fd4b8>

3D SDF for #<Metabolite:0x00007fdb125fd4b8>

3D-SDF for #<Metabolite:0x00007fdb125fd4b8>

PDB for #<Metabolite:0x00007fdb125fd4b8>

3D PDB for #<Metabolite:0x00007fdb125fd4b8>

SMILES for #<Metabolite:0x00007fdb125fd4b8>

INCHI for #<Metabolite:0x00007fdb125fd4b8>

Structure for #<Metabolite:0x00007fdb125fd4b8>

3D Structure for #<Metabolite:0x00007fdb125fd4b8>