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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:04:07 UTC

Update Date

2023-02-21 17:29:24 UTC

HMDB ID

HMDB0059783

Secondary Accession Numbers

HMDB59783

Metabolite Identification

Common Name

3-Methylsuberic acid

Description

3-Methylsuberic acid, also known as 3-methylsuberate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 3-Methylsuberic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0059783
     RDKit          3D
3-Methylsuberic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7912    1.1441   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.5388    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7727   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.7282   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.2206   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.1896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.7641    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.7257   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6451    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.4616    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.3519    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.6234    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.1980    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9287   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.2609   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.7604   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.2489    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.2380    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4673   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.4263   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.7277   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    1.2559   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.1160   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -0.1354    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.1934    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    0.6301    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.0214    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.4688    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.2253    1.2382 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0059783
     RDKit          3D
3-Methylsuberic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7912    1.1441   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.5388    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7727   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.7282   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.2206   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.1896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.7641    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.7257   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6451    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.4616    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.3519    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.6234    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.1980    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9287   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.2609   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.7604   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.2489    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.2380    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4673   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.4263   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.7277   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    1.2559   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.1160   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -0.1354    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.1934    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    0.6301    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.0214    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.4688    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.2253    1.2382 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059783
HETATM    1  C1  UNL     1       1.791   1.144  -1.070  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.025   0.539   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.393  -0.773  -0.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.588  -0.728  -1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.746   0.221  -1.116  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.501  -0.190   0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.607   0.764   0.345  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.765   1.726  -0.445  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.493   0.645   1.410  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.813   0.462   1.340  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.041  -0.352   1.188  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.927  -1.623   1.195  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.280   0.198   1.042  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.284   0.929  -2.029  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.783   2.261  -0.955  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.830   0.760  -1.162  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.172   1.249   0.271  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.074  -1.238   0.605  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.215  -1.467  -0.600  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.151  -0.426  -2.364  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.066  -1.728  -1.577  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.415   1.256  -1.018  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.459   0.116  -1.987  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.849  -0.135   1.019  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.966  -1.193   0.016  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.215   0.630   2.377  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.117   0.021   2.098  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.071   1.469   1.709  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.155  -0.225   1.238  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   10   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8    9
CONECT    9   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0059783
     RDKit          3D
3-Methylsuberic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7912    1.1441   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.5388    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7727   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.7282   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.2206   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.1896    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.7641    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.7257   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6451    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.4616    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.3519    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.6234    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.1980    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9287   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.2609   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.7604   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.2489    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.2380    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4673   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.4263   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.7277   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    1.2559   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.1160   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -0.1354    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.1934    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    0.6301    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.0214    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.4688    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.2253    1.2382 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methylsuberate	Generator

Chemical Formula

C₉H₁₆O₄

Average Molecular Weight

188.2209

Monoisotopic Molecular Weight

188.104859

IUPAC Name

3-methyloctanedioic acid

Traditional Name

3-methyloctanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C9H16O4/c1-7(6-9(12)13)4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)

InChI Key

QIOYMVALOOEDDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059783)

Process

Not Available

Role

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
Water Solubility	2.46 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.67	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.49 m³·mol⁻¹	ChemAxon
Polarizability	20.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.055	31661259
DarkChem	[M-H]-	140.152	31661259
DeepCCS	[M+H]+	138.377	30932474
DeepCCS	[M-H]-	134.47	30932474
DeepCCS	[M-2H]-	171.791	30932474
DeepCCS	[M+Na]+	147.283	30932474
AllCCS	[M+H]+	144.8	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	145.6	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.3 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9839 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1646.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	294.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	406.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	434.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	874.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	360.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1146.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	394.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	206.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylsuberic acid	CC(CCCCC(O)=O)CC(O)=O	2556.7	Standard polar	33892256
3-Methylsuberic acid	CC(CCCCC(O)=O)CC(O)=O	1353.9	Standard non polar	33892256
3-Methylsuberic acid	CC(CCCCC(O)=O)CC(O)=O	1599.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylsuberic acid,1TMS,isomer #1	CC(CCCCC(=O)O[Si](C)(C)C)CC(=O)O	1646.5	Semi standard non polar	33892256
3-Methylsuberic acid,1TMS,isomer #2	CC(CCCCC(=O)O)CC(=O)O[Si](C)(C)C	1636.5	Semi standard non polar	33892256
3-Methylsuberic acid,2TMS,isomer #1	CC(CCCCC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1728.4	Semi standard non polar	33892256
3-Methylsuberic acid,1TBDMS,isomer #1	CC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O	1890.8	Semi standard non polar	33892256
3-Methylsuberic acid,1TBDMS,isomer #2	CC(CCCCC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	1880.9	Semi standard non polar	33892256
3-Methylsuberic acid,2TBDMS,isomer #1	CC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2183.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylsuberic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-a68ef43f7486c8506ed7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylsuberic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01bl-9651000000-2f81db58c53c042801c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylsuberic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylsuberic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-Methylsuberic acid 10V, Positive-QTOF	splash10-00di-0900000000-163b131d2e4940853c04	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 20V, Positive-QTOF	splash10-00c3-4900000000-7a88af36ebf8c7e16baf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 40V, Positive-QTOF	splash10-00lr-9100000000-61d7258dcc74cefb0ef2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 10V, Negative-QTOF	splash10-00ku-0900000000-64b4338da09925710579	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 20V, Negative-QTOF	splash10-0173-1900000000-6edf8d24053d69ce0959	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-7ebccb2c469bdca4fc88	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 10V, Negative-QTOF	splash10-00kr-0900000000-19878a7eb41d1ec8c58e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 20V, Negative-QTOF	splash10-00p3-0900000000-f9e094dcc5240b5d96dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 40V, Negative-QTOF	splash10-0a4l-9200000000-bf16bbb74e95c1a92d68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 10V, Positive-QTOF	splash10-003r-7900000000-9d0891aa00b1642e4dc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 20V, Positive-QTOF	splash10-05o0-9200000000-d0a034d744b4227461c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylsuberic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-efd45f79bcec587a6d9a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	2338430	details

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

12346696

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Methylsuberic acid (HMDB0059783)

MOL for HMDB0059783 (3-Methylsuberic acid)

3D MOL for HMDB0059783 (3-Methylsuberic acid)

3D SDF for HMDB0059783 (3-Methylsuberic acid)

3D-SDF for HMDB0059783 (3-Methylsuberic acid)

PDB for HMDB0059783 (3-Methylsuberic acid)

3D PDB for HMDB0059783 (3-Methylsuberic acid)

SMILES for HMDB0059783 (3-Methylsuberic acid)

INCHI for HMDB0059783 (3-Methylsuberic acid)

Structure for HMDB0059783 (3-Methylsuberic acid)

3D Structure for HMDB0059783 (3-Methylsuberic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra