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Showing metabocard for Medicanine (HMDB0038625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:35 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038625
Secondary Accession Numbers
  • HMDB38625
Metabolite Identification
Common NameMedicanine
DescriptionMedicanine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Medicanine has been detected, but not quantified in, pulses. This could make medicanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Medicanine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038625 (Medicanine)

  Mrv0541 05061310332D          

 11 11  0  0  0  0            999 V2000
    1.1270    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0038625 (Medicanine)

HMDB0038625
     RDKit          3D
Medicanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.1450    1.6577    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.3499    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.3532   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -0.0716    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.6933   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.4648   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.4169   -0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.0534   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.2125   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.7324    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.3914    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    3.1266   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.6687    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.1878    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.0530   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -2.4023   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.5680   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -1.8200    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.6562   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2817   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.9200   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    1.5469    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.2092    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    1.4335   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  4  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0038625 (Medicanine)

  Mrv0541 05061310332D          

 11 11  0  0  0  0            999 V2000
    1.1270    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038625

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCN1CCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)

> <INCHI_KEY>
ROVDTLLPFWAZJC-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.675538746387172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.590611165025187

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93338380458831

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5738666628397886

> <JCHEM_PKA_STRONGEST_BASIC>
9.352022489230333

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
39.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0038625 (Medicanine)

HMDB0038625
     RDKit          3D
Medicanine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.1450    1.6577    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.3499    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.3532   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -0.0716    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.6933   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.4648   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.4169   -0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.0534   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.2125   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.7324    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.3914    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    3.1266   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.6687    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.1878    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.0530   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -2.4023   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.5680   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -1.8200    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.6562   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2817   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.9200   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    1.5469    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.2092    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    1.4335   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  4  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0038625 (Medicanine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.104   4.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   3.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   5.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.859   0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.770   1.859   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       3.437   6.479   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.629  -0.564   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.629   2.104   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2    7    8                                                  
CONECT    7    6   10   11                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0038625 (Medicanine)

COMPND    HMDB0038625
HETATM    1  O1  UNL     1      -2.145   1.658   1.762  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.522   1.350   0.720  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.153   2.353  -0.151  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.214  -0.072   0.475  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.470  -0.693  -0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.476  -1.465  -0.940  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.453  -0.417  -0.676  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.819  -1.053  -0.477  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.013  -0.212  -0.310  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.062   0.732   0.836  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.324   1.391   0.774  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.737   3.127  -0.411  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.926  -0.669   1.378  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.063  -1.188   0.605  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.986   0.053  -0.802  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.171  -2.402  -0.441  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.689  -1.568  -2.020  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.777  -1.820   0.342  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.980  -1.656  -1.429  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.264   0.282  -1.288  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.892  -0.920  -0.171  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.290   1.547   0.766  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.960   0.209   1.798  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.626   1.433  -0.171  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    7   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   24
END
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SMILES for HMDB0038625 (Medicanine)

OCCCN1CCC1C(O)=O
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INCHI for HMDB0038625 (Medicanine)

InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(3-Hydroxypropyl)azetidine-2-carboxylateHMDB
Chemical FormulaC7H13NO3
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
IUPAC Name1-(3-hydroxypropyl)azetidine-2-carboxylic acid
Traditional Name1-(3-hydroxypropyl)azetidine-2-carboxylic acid
CAS Registry Number91106-30-8
SMILES
OCCCN1CCC1C(O)=O
InChI Identifier
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)
InChI KeyROVDTLLPFWAZJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Azetidinecarboxylic acid
  • 1,3-aminoalcohol
  • Amino acid
  • Azetidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Alkanolamine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 - 126 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility25100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018019
KNApSAcK IDC00053465
Chemspider ID35014619
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101409750
PDB IDNot Available
ChEBI ID173686
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1869951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .