MiMeDB: Showing metabocard for Tetradecanoyl-phosphate (n-C14:0) (MMDBc0031636)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:22 UTC

Update Date

2022-08-31 18:22:43 UTC

Metabolite ID

MMDBc0031636

Metabolite Identification

Common Name

Tetradecanoyl-phosphate (n-C14:0)

Description

Tetradecanoyl-phosphate (n-c14:0) belongs to the class of Acyl Phosphates. These are organic compounds containing the functional group -CO-P(O)(O)OH. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207472D          

 20 19  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  CHG  2  18  -1  19  -1
M  END
> <DATABASE_ID>
MMDBc0031636

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H29O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)19-20(16,17)18/h2-13H2,1H3,(H2,16,17,18)/p-2

> <INCHI_KEY>
DHVWLJIFQPFPFX-UHFFFAOYSA-L

> <FORMULA>
C14H27O5P

> <MOLECULAR_WEIGHT>
306.3349

> <EXACT_MASS>
306.159610486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09557895897689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(tetradecanoyloxy)phosphonate

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.7135803019999996

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.269641390864127

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2343681146729035

> <JCHEM_PKA_STRONGEST_BASIC>
-7.424671212634147

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
76.79789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecanoyloxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.220   8.978   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.554   6.668   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      28.888   7.438   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      30.222   8.208   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      29.658   6.105   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      28.118   8.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

Synonyms

Not Available

Molecular Formula

C₁₄H₂₇O₅P

Average Mass

306.3349

Monoisotopic Mass

306.159610486

IUPAC Name

(tetradecanoyloxy)phosphonate

Traditional Name

tetradecanoyloxyphosphonate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OP([O-])([O-])=O

InChI Identifier

InChI=1S/C14H29O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)19-20(16,17)18/h2-13H2,1H3,(H2,16,17,18)/p-2

InChI Key

DHVWLJIFQPFPFX-UHFFFAOYSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	76.8 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Unknown

Exposure Sources

Other Exposures

Source Type	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

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Tetradecanoyl-phosphate (n-C14:0) (MMDBc0031636)

MOL for #<Metabolite:0x0000560be25aae30>

3D MOL for #<Metabolite:0x0000560be25aae30>

3D SDF for #<Metabolite:0x0000560be25aae30>

3D-SDF for #<Metabolite:0x0000560be25aae30>

PDB for #<Metabolite:0x0000560be25aae30>

3D PDB for #<Metabolite:0x0000560be25aae30>

SMILES for #<Metabolite:0x0000560be25aae30>

INCHI for #<Metabolite:0x0000560be25aae30>

Structure for #<Metabolite:0x0000560be25aae30>

3D Structure for #<Metabolite:0x0000560be25aae30>