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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2022-07-08 23:36:53 UTC

Update Date

2022-07-08 23:36:53 UTC

HMDB ID

HMDB0340452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-methyltricosanoic acid

Description

9-methyltricosanoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304092123442D          

 26 25  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END


  Mrv1652304092123442D          

 26 25  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0340452

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(C)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-14-17-20-23(2)21-18-15-13-16-19-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)

> <INCHI_KEY>
MFTVQRXGXLWLSZ-UHFFFAOYSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.646

> <EXACT_MASS>
368.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90111348525128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyltricosanoic acid

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
9.655582529

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786699107349

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
113.83919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyltricosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-21         0                                  
HETATM    1  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.766  15.647   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Methyltricosanoate	Generator

Chemical Formula

C₂₄H₄₈O₂

Average Molecular Weight

368.646

Monoisotopic Molecular Weight

368.365430786

IUPAC Name

9-methyltricosanoic acid

Traditional Name

9-methyltricosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(C)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-14-17-20-23(2)21-18-15-13-16-19-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)

InChI Key

MFTVQRXGXLWLSZ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.57	ALOGPS
logP	9.66	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	113.84 m³·mol⁻¹	ChemAxon
Polarizability	50.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-methyltricosanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 10V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 20V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 40V, Positive-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 10V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 20V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-methyltricosanoic acid 40V, Negative-QTOF	Not Available	2022-08-10	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 9-methyltricosanoic acid (HMDB0340452)

MOL for HMDB0340452 (9-methyltricosanoic acid)

3D MOL for HMDB0340452 (9-methyltricosanoic acid)

3D SDF for HMDB0340452 (9-methyltricosanoic acid)

3D-SDF for HMDB0340452 (9-methyltricosanoic acid)

PDB for HMDB0340452 (9-methyltricosanoic acid)

3D PDB for HMDB0340452 (9-methyltricosanoic acid)

SMILES for HMDB0340452 (9-methyltricosanoic acid)

INCHI for HMDB0340452 (9-methyltricosanoic acid)

Structure for HMDB0340452 (9-methyltricosanoic acid)

3D Structure for HMDB0340452 (9-methyltricosanoic acid)

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra