NP-MRD: Showing NP-Card for Methylglutarylcarnitine (NP0334231)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 22:44:54 UTC

Updated at

2024-09-09 22:44:54 UTC

NP-MRD ID

NP0334231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylglutarylcarnitine

Description

A human metabolite taken as a putative food compound of mammalian origin [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310061800322D          

 20 19  0  0  1  0            999 V2000
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
  8 18  1  6  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  6  0  0  0
M  CHG  2  12   1  16  -1
M  END
> <DATABASE_ID>
NP0334231

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1

> <INCHI_KEY>
XROYFEWIXXCPAW-MQWKRIRWSA-N

> <FORMULA>
C11H19NO6

> <MOLECULAR_WEIGHT>
261.2717

> <EXACT_MASS>
261.121237345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.770005039640928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-methyl-3-oxopropanoate

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-4.0111659134717454

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.23841297010917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.534250036378786

> <JCHEM_PKA_STRONGEST_BASIC>
-7.208415042403216

> <JCHEM_POLAR_SURFACE_AREA>
103.73

> <JCHEM_REFRACTIVITY>
83.5554

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S)-1-carboxy-3-(trimethylammonio)propan-2-yl]oxy}-2-methyl-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645  -1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.645  -0.206   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       7.645   5.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       0.976   0.564   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.645   2.874   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    8    9                                                       
CONECT    6    8   12                                                       
CONECT    7    1   10   11   19                                             
CONECT    8    5    6   18   20                                             
CONECT    9    5   13   14                                                  
CONECT   10    7   15   16                                                  
CONECT   11    7   17   18                                                  
CONECT   12    2    3    4    6                                             
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18    8   11                                                       
CONECT   19    7                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
Methylmalonyl-L-carnitine	HMDB

Chemical Formula

C₁₁H₁₉NO₆

Average Mass

261.2717 Da

Monoisotopic Mass

261.12124 Da

IUPAC Name

3-{[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-methyl-3-oxopropanoate

Traditional Name

3-{[(2S)-1-carboxy-3-(trimethylammonio)propan-2-yl]oxy}-2-methyl-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

[H]C(C)(C([O-])=O)C(=O)O[C@@]([H])(CC(O)=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1

InChI Key

XROYFEWIXXCPAW-MQWKRIRWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic salt
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.56 m³·mol⁻¹	ChemAxon
Polarizability	25.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013133

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029306

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

53481699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Methylglutarylcarnitine (NP0334231)

MOL for NP0334231 (Methylglutarylcarnitine)

3D MOL for NP0334231 (Methylglutarylcarnitine)

3D SDF for NP0334231 (Methylglutarylcarnitine)

3D-SDF for NP0334231 (Methylglutarylcarnitine)

PDB for NP0334231 (Methylglutarylcarnitine)

3D PDB for NP0334231 (Methylglutarylcarnitine)

SMILES for NP0334231 (Methylglutarylcarnitine)

INCHI for NP0334231 (Methylglutarylcarnitine)

Structure for NP0334231 (Methylglutarylcarnitine)

3D Structure for NP0334231 (Methylglutarylcarnitine)