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Showing metabocard for Fosfomycin (HMDB0014966)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:20 UTC
HMDB IDHMDB0014966
Secondary Accession Numbers
  • HMDB14966
Metabolite Identification
Common NameFosfomycin
DescriptionFosfomycin, also known as phosphonomycin or FCM, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Fosfomycin has been detected, but not quantified in, milk (cow). This could make fosfomycin a potential biomarker for the consumption of these foods. Fosfomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Fosfomycin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014966 (Fosfomycin)

  Mrv1652304032018302D          

 10 10  0  0  1  0            999 V2000
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
M  END
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3D MOL for HMDB0014966 (Fosfomycin)

HMDB0014966
     RDKit          3D
Fosfomycin
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9856    0.1095   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.9863   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2842   -1.6003    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.9386   -0.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2903    0.4522   -0.4977 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3276    1.4480   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.1894    0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.1304   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.3727    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.7915    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.6582   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.6982   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.6390   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    2.1394    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.5773   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  4  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  4 13  1  6
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0014966 (Fosfomycin)

  Mrv1652304032018302D          

 10 10  0  0  1  0            999 V2000
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0014966

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)O[C@]1([H])P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

> <INCHI_KEY>
YMDXZJFXQJVXBF-STHAYSLISA-N

> <FORMULA>
C3H7O4P

> <MOLECULAR_WEIGHT>
138.059

> <EXACT_MASS>
138.008195224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.802823765292468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7377748799999998

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82082800096408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2504967658604222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306369310142532

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
25.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosfomycin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0014966 (Fosfomycin)

HMDB0014966
     RDKit          3D
Fosfomycin
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9856    0.1095   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.9863   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2842   -1.6003    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.9386   -0.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2903    0.4522   -0.4977 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3276    1.4480   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.1894    0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.1304   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.3727    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.7915    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.6582   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.6982   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.6390   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    2.1394    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.5773   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  4  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  4 13  1  6
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0014966 (Fosfomycin)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.445   4.739   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.985   3.199   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.095   3.199   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.445   3.199   0.000  0.00  0.00           P+0
HETATM    9  H   UNK     0       2.303   1.414   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      -1.043   2.058   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7    9                                             
CONECT    3    2    7    8   10                                             
CONECT    4    8                                                            
CONECT    5    8                                                            
CONECT    6    8                                                            
CONECT    7    2    3                                                       
CONECT    8    3    4    5    6                                             
CONECT    9    2                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0014966 (Fosfomycin)

COMPND    HMDB0014966
HETATM    1  C1  UNL     1      -1.986   0.109  -0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.180  -0.986  -0.660  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.284  -1.600   0.235  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.235  -0.939  -0.896  1.00  0.00           C  
HETATM    5  P1  UNL     1       1.290   0.452  -0.498  1.00  0.00           P  
HETATM    6  O2  UNL     1       1.328   1.448  -1.646  1.00  0.00           O  
HETATM    7  O3  UNL     1       0.858   1.189   0.943  1.00  0.00           O  
HETATM    8  O4  UNL     1       2.878  -0.130  -0.324  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.831  -0.373   0.521  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.419   0.791   0.584  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.497   0.658  -0.881  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.789  -1.698  -1.277  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.669  -1.639  -1.648  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.180   2.139   0.892  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.549   0.577  -0.372  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3    4
CONECT    4    5   13
CONECT    5    6    6    7    8
CONECT    7   14
CONECT    8   15
END
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SMILES for HMDB0014966 (Fosfomycin)

[H][C@@]1(C)O[C@]1([H])P(O)(O)=O
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INCHI for HMDB0014966 (Fosfomycin)

InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H7O4P
Average Molecular Weight138.059
Monoisotopic Molecular Weight138.008195224
IUPAC Name[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
Traditional Namefosfomycin
CAS Registry Number23155-02-4
SMILES
[H][C@@]1(C)O[C@]1([H])P(O)(O)=O
InChI Identifier
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
InChI KeyYMDXZJFXQJVXBF-STHAYSLISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Oxirane
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point94 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility46.9 g/LNot Available
LogP-1.6Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00828 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00828 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00828
Phenol Explorer Compound IDNot Available
FooDB IDFDB098105
KNApSAcK IDC00000789
Chemspider ID394204
KEGG Compound IDC06454
BioCyc IDCPD0-1113
BiGG IDNot Available
Wikipedia LinkFosfomycin
METLIN IDNot Available
PubChem Compound446987
PDB IDNot Available
ChEBI ID28915
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available