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Showing metabocard for Turicine (HMDB0029409)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:15 UTC
Update Date2023-02-21 17:18:44 UTC
HMDB IDHMDB0029409
Secondary Accession Numbers
  • HMDB29409
Metabolite Identification
Common NameTuricine
DescriptionTuricine, also known as combretin a, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Turicine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Turicine.
Structure
Data?1676999924
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029409 (Turicine)

  Mrv0541 02241210172D          

 11 11  0  0  0  0            999 V2000
    1.3966   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3169   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7239    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.0449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.4679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
Download

3D MOL for HMDB0029409 (Turicine)

HMDB0029409
     RDKit          3D
Turicine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.6713    1.1557   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.2240   -0.5262 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3843   -0.6402   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.5517   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.1883    0.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6386   -2.4189    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -0.2267    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    0.8918    0.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7056    1.7275    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    2.8277    0.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.3396    2.5457 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8300    0.5634   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.6859   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.8617   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.5695   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -0.8775    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.1731   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.1212   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.3065   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.3229    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -3.1107    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.6649    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.1362    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    1.5162    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  6
M  CHG  2   2   1  11  -1
M  END
Download

3D SDF for HMDB0029409 (Turicine)

  Mrv0541 02241210172D          

 11 11  0  0  0  0            999 V2000
    1.3966   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3169   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7239    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.0449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.4679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
HMDB0029409

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1

> <INCHI_KEY>
MUNWAHDYFVYIKH-PHDIDXHHSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.817778561351648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.024127701138411

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.300851920687492

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.058456074127862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5570117202950957

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
61.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029409 (Turicine)

HMDB0029409
     RDKit          3D
Turicine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.6713    1.1557   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.2240   -0.5262 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3843   -0.6402   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.5517   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.1883    0.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6386   -2.4189    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -0.2267    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    0.8918    0.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7056    1.7275    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    2.8277    0.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.3396    2.5457 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8300    0.5634   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.6859   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.8617   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.5695   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -0.8775    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.1731   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.1212   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.3065   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.3229    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -3.1107    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.6649    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.1362    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    1.5162    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  6
M  CHG  2   2   1  11  -1
M  END
Download

PDB for HMDB0029409 (Turicine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.607  -0.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.132  -1.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.592  -1.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.114  -0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.351   0.444   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.672   1.950   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       3.037  -2.741   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.495  -0.589   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.389   2.018   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.359   0.873   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       0.327   2.017   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    5                                                            
CONECT    9   10                                                            
CONECT   10    1    4    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029409 (Turicine)

COMPND    HMDB0029409
HETATM    1  C1  UNL     1      -0.671   1.156  -1.567  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.284   0.224  -0.526  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.384  -0.640  -0.258  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.866  -0.552  -0.956  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.287  -1.188   0.374  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.639  -2.419   0.457  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.831  -0.227   1.436  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.245   0.892   0.640  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.706   1.727   1.340  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.050   2.828   0.856  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.252   1.340   2.546  1.00  0.00           O1-
HETATM   12  H1  UNL     1      -0.830   0.563  -2.492  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.585   1.686  -1.262  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.171   1.862  -1.804  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.296  -1.569  -0.872  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.541  -0.878   0.811  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.353  -0.173  -0.599  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.685   0.121  -1.316  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.603  -1.307  -1.697  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.376  -1.323   0.346  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.245  -3.111   0.095  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.162  -0.665   2.181  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.734   0.136   1.998  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.109   1.516   0.270  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    8
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8   22   23
CONECT    8    9   24
CONECT    9   10   10   11
END
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SMILES for HMDB0029409 (Turicine)

C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O
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INCHI for HMDB0029409 (Turicine)

InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-TuricineChEBI
Combretin aHMDB
TuricineChEBI
Chemical FormulaC7H13NO3
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
IUPAC Name(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Traditional Name(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CAS Registry Number515-24-2
SMILES
C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O
InChI Identifier
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1
InChI KeyMUNWAHDYFVYIKH-PHDIDXHHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • D-alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • N-alkylpyrrolidine
  • Tetraalkylammonium salt
  • Pyrrolidine
  • Quaternary ammonium salt
  • 1,2-aminoalcohol
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic salt
  • 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 Point260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
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 IDFDB000498
KNApSAcK IDC00055249
Chemspider ID5028066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6560290
PDB IDNot Available
ChEBI ID85534
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .