Hmdb loader

Showing metabocard for Suberic acid (HMDB0000893)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:16 UTC
HMDB IDHMDB0000893
Secondary Accession Numbers
  • HMDB0000837
  • HMDB00837
  • HMDB00893
Metabolite Identification
Common NameSuberic acid
DescriptionSuberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C6H12(COOH)2. It is present in the urine of patients with fatty acid oxidation disorders (PMID 10404733 ). A metabolic breakdown product derived from oleic acid. Elevated levels of this unstaruated dicarboxylic acid are found in individuals with medium-chain acyl-CoA dehydrogenase deficiency (MCAD). Suberic acid is also found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, which are also inborn errors of metabolism.
Structure
Data?1676999716
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000893 (Suberic acid)

Suberylglycine.mol
  Mrv1652305271900292D          

 12 11  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000893 (Suberic acid)

HMDB0000893
     RDKit          3D
Suberic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.4201   -0.9684   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -0.3840    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    0.8616    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.0675   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.1790   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -0.7910   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.1884   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.2720   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.8455   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.5282   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.5571   -0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    1.4732    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.7303    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -1.4114   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -1.9595    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    0.0873    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.7902   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.8010   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.9012   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    1.1400   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    0.3051    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.1972    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.4878   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.7516   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.0237    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    1.2518    0.8661 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  2  0
 10 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0000893 (Suberic acid)

Suberylglycine.mol
  Mrv1652305271900292D          

 12 11  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000893

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
TYFQFVWCELRYAO-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.405846750757185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octanedioic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3797916926666662

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.902710375357985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1505445591908465

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.941

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
suberic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000893 (Suberic acid)

HMDB0000893
     RDKit          3D
Suberic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.4201   -0.9684   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -0.3840    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    0.8616    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.0675   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.1790   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -0.7910   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.1884   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.2720   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.8455   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.5282   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.5571   -0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    1.4732    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.7303    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -1.4114   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -1.9595    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    0.0873    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.7902   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.8010   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.9012   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    1.1400   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    0.3051    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.1972    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.4878   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.7516   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.0237    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    1.2518    0.8661 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  2  0
 10 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0000893 (Suberic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Suberylglycine.mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11   12                                                  
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0000893 (Suberic acid)

COMPND    HMDB0000893
HETATM    1  O1  UNL     1      -5.420  -0.968  -0.099  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.323  -0.384   0.072  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.257   0.862   0.647  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.082  -1.068  -0.362  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.912  -0.179  -0.056  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.588  -0.791  -0.465  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.475   0.188  -0.106  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.871  -0.272  -0.451  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.798   0.846  -0.015  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.218   0.528  -0.295  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.535  -0.557  -0.831  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.163   1.473   0.058  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.178   1.730   0.113  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.120  -1.411  -1.395  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.979  -1.959   0.326  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.832   0.087   1.001  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.984   0.790  -0.623  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.438  -1.801  -0.041  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.575  -0.901  -1.587  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.266   1.140  -0.592  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.457   0.305   1.012  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.081  -1.197   0.132  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.982  -0.488  -1.538  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.485   1.752  -0.561  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.601   1.024   1.059  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.756   1.252   0.866  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   11   12
CONECT   12   26
END
Download

SMILES for HMDB0000893 (Suberic acid)

OC(=O)CCCCCCC(O)=O
Download

INCHI for HMDB0000893 (Suberic acid)

InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,6-DicarboxyhexaneChEBI
1,6-Hexanedicarboxylic acidChEBI
1,8-Octanedioic acidChEBI
Cork acidChEBI
Hexamethylenedicarboxylic acidChEBI
KorksaeureChEBI
Octane-1,8-dioic acidChEBI
Octanedioic acidChEBI
OktandisaeureChEBI
SuberinsaeureChEBI
1,6-HexanedicarboxylateGenerator
1,8-OctanedioateGenerator
HexamethylenedicarboxylateGenerator
Octane-1,8-dioateGenerator
OctanedioateGenerator
SuberateGenerator
Suberic acid, manganese (+2) (1:1) saltHMDB
Suberic acid, disodium saltHMDB
Suberic acid, cadmium (1:1) saltHMDB
Suberic acid, monosodium saltHMDB
Suberic acid, dipotassium saltHMDB
Suberic acidMeSH
Chemical FormulaC8H14O4
Average Molecular Weight174.1944
Monoisotopic Molecular Weight174.089208936
IUPAC Nameoctanedioic acid
Traditional Namesuberic acid
CAS Registry Number505-48-6
SMILES
OC(=O)CCCCCCC(O)=O
InChI Identifier
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChI KeyTYFQFVWCELRYAO-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point144 °CNot Available
Boiling Point345.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11.9 mg/mLNot Available
LogP0.687 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg133.19530932474
[M-H]-Not Available135.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00000224
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.8 g/LALOGPS
logP1ALOGPS
logP1.38ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity41.94 m³·mol⁻¹ChemAxon
Polarizability18.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.20631661259
DarkChem[M-H]-136.07831661259
AllCCS[M+H]+139.11332859911
AllCCS[M-H]-139.14932859911
DeepCCS[M+H]+137.46330932474
DeepCCS[M-H]-133.72630932474
DeepCCS[M-2H]-170.52930932474
DeepCCS[M+Na]+146.07930932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.732859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Suberic acidOC(=O)CCCCCCC(O)=O2422.9Standard polar33892256
Suberic acidOC(=O)CCCCCCC(O)=O1363.2Standard non polar33892256
Suberic acidOC(=O)CCCCCCC(O)=O1573.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Suberic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCC(=O)O1610.1Semi standard non polar33892256
Suberic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCC(=O)O[Si](C)(C)C1714.1Semi standard non polar33892256
Suberic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC(=O)O1853.9Semi standard non polar33892256
Suberic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC(=O)O[Si](C)(C)C(C)(C)C2178.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Suberic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00kk-1910000000-952e95dc54b5db1c622b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Suberic acid GC-MS (2 TMS)splash10-00kr-4910000000-5746b8e489013c10f9272014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Suberic acid EI-B (Non-derivatized)splash10-066u-9000000000-a1f08eaef174c2d608c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Suberic acid EI-B (Non-derivatized)splash10-00kk-1910000000-e6b559f2a680d7643eff2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Suberic acid GC-EI-TOF (Non-derivatized)splash10-00kk-1910000000-952e95dc54b5db1c622b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Suberic acid GC-MS (Non-derivatized)splash10-00kr-4910000000-5746b8e489013c10f9272017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9500000000-ae7c5b26647d1fa9e9fc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0079-9630000000-e4a77be109073df5c29d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suberic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-00di-0900000000-06eceea912f97922f3072012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-053r-9400000000-89400a660cc11e2dbf372012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-053r-9200000000-fd72cf0bb8c1688e773e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid EI-B (Unknown) , Positive-QTOFsplash10-066u-9000000000-53eb5eaccee7a26c26c92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-00di-0900000000-844f655c35c880c5f7dd2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-03di-0900000000-a817a3858303459fad6e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-03e9-5900000000-5cd959b0437224a4617f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-053r-9200000000-36bb7dd756513f3371f92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-003r-9000000000-060ff759568c0e7409a32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0pb9-0900000000-d3f20c39439fdb1997c62012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-052b-9800000000-3c750dfd59f5f942ad1d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-0pc0-9600000000-ac31ff4a1eb241fe7a552012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0a5i-9100000000-f235866b0941a9c8e4952012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0a4i-9300000000-1abec6742a0a70596a3a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-844f655c35c880c5f7dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ , negative-QTOFsplash10-03di-0900000000-a817a3858303459fad6e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ , negative-QTOFsplash10-03e9-5900000000-13bb8c4a5147c1290eec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ , negative-QTOFsplash10-053r-9200000000-36bb7dd756513f3371f92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Suberic acid LC-ESI-QQ , negative-QTOFsplash10-003r-9000000000-c2d5f21cf3c5f42b1ee02017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 10V, Positive-QTOFsplash10-0a6r-0900000000-0ce1109135b91db83e1a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 20V, Positive-QTOFsplash10-056r-4900000000-497b35b2ed425bc2c1e02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 40V, Positive-QTOFsplash10-067l-9100000000-bb0a668a71757557492d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 10V, Negative-QTOFsplash10-00di-0900000000-a2ea6904052f6faa706b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 20V, Negative-QTOFsplash10-05fr-1900000000-0632d4666e090256224d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suberic acid 40V, Negative-QTOFsplash10-0a4l-9300000000-da94304d9610cbd181972015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Urine
Tissue Locations
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified3.6 (0.0-10.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.14 (0.11-0.15) uMInfant (0-1 year old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified1.7 +/- 1.7 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected and Quantified23.307 +/- 19.00176 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified6.158 +/- 5.683 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified1.325 +/- 0.885 umol/mmol creatinineAdult (>18 years old)BothNot Available details
UrineDetected and Quantified<8 umol/mmol creatinineNot SpecifiedNot SpecifiedNormal details
UrineDetected and Quantified4.34 +/- 5.99 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified1-6 umol/mmol creatinineChildren (1 - 13 years old)BothNormal details
UrineDetected and Quantified1.298 +/- 1.947 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified1.947 +/- 3.894 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified2.00 +/- 1.3 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified1.947 +/- 3.894 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified13.630 +/- 7.789 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified20.120 +/- 9.0866 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified54.520 +/- 44.135 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified16.85 +/- 2.73 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified9.0 (4.0-20.0) umol/mmol creatinineInfant (0-1 year old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.47-1.1 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified10.317 +/- 3.66 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.5 (0.0-2.9) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified6.6 +/- 5.5 umol/mmol creatinineAdolescent (13-18 years old)FemaleNormal details
UrineDetected and Quantified<13 umol/mmol creatinineChildren (1 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified0.6-3.0 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified0.6-6.2 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified1.8-5.0 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 details
UrineDetected and Quantified2.9-11.5 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 details
UrineDetected and Quantified0-0.6 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified7.0 (3.4-14.0) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified6.7 (6.3-10.6) umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified1.7 (0.9-4.9) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified1.8 (0.6-7.0) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified1.6 (0.5-6.9) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified1.6 (0.9-2.4) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.44-0.76 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified1.2 (0.5-1.9) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.22-17.8 uMInfant (0-1 year old)Female3-Hydroxydicarboxylic aciduria details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected and Quantified74 umol/mmol creatinineNewborn (0-30 days old)Not Specified
Carnitine-acylcarnitine translocase deficiency		 details
UrineDetected and Quantified28-116 umol/mmol creatinineNewborn (0-30 days old)BothCarnitine-acylcarnitine translocase deficiency details
UrineDetected and Quantified3.281 +/- 2.82 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified7.288 +/- 10.275 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
UrineDetected and Quantified24 umol/mmol creatinineInfant (0-1 year old)Male3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency details
UrineDetected and Quantified22.717 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified25.962 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified54 umol/mmol creatinineInfant (0-1 year old)MaleMalonyl-Coa decarboxylase deficiency details
UrineDetected and Quantified57.116 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified202.502 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified721.089 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified12-322 umol/mmol creatinineChildren (1 - 13 years old)BothMedium Chain Acyl-CoA Dehydrogenase Deficiency details
UrineDetected and Quantified80.386-290.677 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedMedium Chain Acyl-CoA Dehydrogenase Deficiency details
UrineDetected and Quantified34.00 +/- 7.00 umol/mmol creatinineChildren (1-13 years old)BothMalnutrition (type kwashiorkor and marasmus) details
UrineDetected and Quantified14.956 +/- 18.528 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified9.5 +/- 3.9 umol/mmol creatinineAdolescent (13-18 years old)FemaleAnorexia nervosa details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
Associated Disorders and Diseases
Disease References
3-Hydroxydicarboxylic aciduria
  1. Hagenfeldt L, von Dobeln U, Holme E, Alm J, Brandberg G, Enocksson E, Lindeberg L: 3-Hydroxydicarboxylic aciduria--a fatty acid oxidation defect with severe prognosis. J Pediatr. 1990 Mar;116(3):387-92. [PubMed:2308028 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Anorexia nervosa
  1. Capo-chichi CD, Gueant JL, Lefebvre E, Bennani N, Lorentz E, Vidailhet C, Vidailhet M: Riboflavin and riboflavin-derived cofactors in adolescent girls with anorexia nervosa. Am J Clin Nutr. 1999 Apr;69(4):672-8. [PubMed:10197568 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Schizophrenia
  1. Yang J, Chen T, Sun L, Zhao Z, Qi X, Zhou K, Cao Y, Wang X, Qiu Y, Su M, Zhao A, Wang P, Yang P, Wu J, Feng G, He L, Jia W, Wan C: Potential metabolite markers of schizophrenia. Mol Psychiatry. 2013 Jan;18(1):67-78. doi: 10.1038/mp.2011.131. Epub 2011 Oct 25. [PubMed:22024767 ]
Medium Chain Acyl-CoA Dehydrogenase Deficiency
  1. Tserng KY, Jin SJ, Kerr DS, Hoppel CL: Abnormal urinary excretion of unsaturated dicarboxylic acids in patients with medium-chain acyl-CoA dehydrogenase deficiency. J Lipid Res. 1990 May;31(5):763-71. [PubMed:2380628 ]
  2. Gregersen N, Kolvraa S, Rasmussen K, Mortensen PB, Divry P, David M, Hobolth N: General (medium-chain) acyl-CoA dehydrogenase deficiency (non-ketotic dicarboxylic aciduria): quantitative urinary excretion pattern of 23 biologically significant organic acids in three cases. Clin Chim Acta. 1983 Aug 15;132(2):181-91. [PubMed:6616873 ]
  3. Duran M, De Klerk JB, Wadman SK, Bruinvis L, Ketting D: The differential diagnosis of dicarboxylic aciduria. J Inherit Metab Dis. 1984;7 Suppl 1:48-51. [PubMed:6434845 ]
Malonyl-Coa decarboxylase deficiency
  1. Haan EA, Scholem RD, Croll HB, Brown GK: Malonyl coenzyme A decarboxylase deficiency. Clinical and biochemical findings in a second child with a more severe enzyme defect. Eur J Pediatr. 1986 Apr;144(6):567-70. [PubMed:3709568 ]
Carnitine-acylcarnitine translocase deficiency
  1. Stanley CA, Hale DE, Berry GT, Deleeuw S, Boxer J, Bonnefont JP: Brief report: a deficiency of carnitine-acylcarnitine translocase in the inner mitochondrial membrane. N Engl J Med. 1992 Jul 2;327(1):19-23. [PubMed:1598097 ]
  2. Ogier de Baulny H, Slama A, Touati G, Turnbull DM, Pourfarzam M, Brivet M: Neonatal hyperammonemia caused by a defect of carnitine-acylcarnitine translocase. J Pediatr. 1995 Nov;127(5):723-8. [PubMed:7472823 ]
3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency
  1. Conboy E, Vairo F, Schultz M, Agre K, Ridsdale R, Deyle D, Oglesbee D, Gavrilov D, Klee EW, Lanpher B: Mitochondrial 3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency: Unique Presenting Laboratory Values and a Review of Biochemical and Clinical Features. JIMD Rep. 2017 Oct 14. doi: 10.1007/8904_2017_59. [PubMed:29030856 ]
Associated OMIM IDs
  • 114500 (Colorectal cancer)
  • 606788 (Anorexia nervosa)
  • 610247 (Eosinophilic esophagitis)
  • 181500 (Schizophrenia)
  • 201450 (Medium Chain Acyl-CoA Dehydrogenase Deficiency)
  • 248360 (Malonyl-Coa decarboxylase deficiency)
  • 212138 (Carnitine-acylcarnitine translocase deficiency)
  • 605911 (3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003340
KNApSAcK IDC00001204
Chemspider ID10025
KEGG Compound IDC08278
BioCyc IDCPD0-1264
BiGG IDNot Available
Wikipedia LinkSuberic_acid
METLIN ID4243
PubChem Compound10457
PDB IDNot Available
ChEBI ID9300
Food Biomarker OntologyNot Available
VMH IDSUBEAC
MarkerDB IDMDB00000276
Good Scents IDrw1284661
References
Synthesis ReferenceAyorinde, Folahan O.; Osman, Gamal; Shepard, Robert L.; Powers, Fiona T. Synthesis of azelaic acid and suberic acid from Vernonia galamensis oil. JAOCS, J. Am. Oil Chem. Soc. (1988), 65(11), 1774-7.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
  3. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  4. Hoffmann GF, Meier-Augenstein W, Stockler S, Surtees R, Rating D, Nyhan WL: Physiology and pathophysiology of organic acids in cerebrospinal fluid. J Inherit Metab Dis. 1993;16(4):648-69. [PubMed:8412012 ]
  5. Jakobs C, Sweetman L, Wadman SK, Duran M, Saudubray JM, Nyhan WL: Prenatal diagnosis of glutaric aciduria type II by direct chemical analysis of dicarboxylic acids in amniotic fluid. Eur J Pediatr. 1984 Jan;141(3):153-7. [PubMed:6698061 ]
  6. Hagen T, Korson MS, Sakamoto M, Evans JE: A GC/MS/MS screening method for multiple organic acidemias from urine specimens. Clin Chim Acta. 1999 May;283(1-2):77-88. [PubMed:10404733 ]
  7. Hayakawa S: Microbial transformation of bile acids. A unified scheme for bile acid degradation, and hydroxylation of bile acids. Z Allg Mikrobiol. 1982;22(5):309-26. [PubMed:7123999 ]
  8. Truscott RJ, Hick L, Pullin C, Halpern B, Wilcken B, Griffiths H, Silink M, Kilham H, Grunseit F: Dicarboxylic aciduria: the response to fasting. Clin Chim Acta. 1979 May 16;94(1):31-9. [PubMed:455718 ]
  9. Yoshioka K, Shimojo N, Nakanishi T, Naka K, Okuda K: Measurements of urinary adipic acid and suberic acid using high-performance liquid chromatography. J Chromatogr B Biomed Appl. 1994 May 13;655(2):189-93. [PubMed:8081464 ]
  10. Liang Y, Liu L, Wei H, Luo XP, Wang MT: [Late-onset riboflavin-responsive multiple acyl-CoA dehydrogenase deficiency (glutaric aciduria type II)]. Zhonghua Er Ke Za Zhi. 2003 Dec;41(12):916-20. [PubMed:14723814 ]
  11. Manjula BN, Roy RP, Smith PK, Acharya AS: Bissulfosuccinimidyl esters of aliphatic dicarboxylic acids: a new class of 'affinity directed' beta beta crosslinkers of HbA. Artif Cells Blood Substit Immobil Biotechnol. 1994;22(3):747-52. [PubMed:7994397 ]
  12. Ishiguro Y, Kajita M, Aoshima T, Watanabe K, Kimura M, Yamaguchi S: The first case of 4-hydroxybutyric aciduria in Japan. Brain Dev. 2001 Mar;23(2):128-30. [PubMed:11248463 ]