MiMeDB: Showing metabocard for Suberic acid (MMDBc0000556)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:27 UTC

Update Date

2022-08-31 06:08:27 UTC

MiMeDB ID

MMDBc0000556

Metabolite Identification

Common Name

Suberic acid

Description

Suberic 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

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

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

Synonyms

Value	Source
1,6-Dicarboxyhexane	ChEBI
1,6-Hexanedicarboxylic acid	ChEBI
1,8-Octanedioic acid	ChEBI
Cork acid	ChEBI
Hexamethylenedicarboxylic acid	ChEBI
Korksaeure	ChEBI
Octane-1,8-dioic acid	ChEBI
Octanedioic acid	ChEBI
Oktandisaeure	ChEBI
Suberinsaeure	ChEBI
1,6-Hexanedicarboxylate	Generator
1,8-Octanedioate	Generator
Hexamethylenedicarboxylate	Generator
Octane-1,8-dioate	Generator
Octanedioate	Generator
Suberate	Generator
Suberic acid, manganese (+2) (1:1) salt	HMDB
Suberic acid, disodium salt	HMDB
Suberic acid, cadmium (1:1) salt	HMDB
Suberic acid, monosodium salt	HMDB
Suberic acid, dipotassium salt	HMDB
Suberic acid	MeSH

Chemical Formula

C₈H₁₄O₄

Average Molecular Weight

174.1944

Monoisotopic Molecular Weight

174.089208936

IUPAC Name

octanedioic acid

Traditional Name

suberic acid

CAS Registry Number

Not Available

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

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
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

alpha,omega-dicarboxylic acid (CHEBI:9300 )
Dicarboxylic acids (C08278 )
Dicarboxylic acids (LMFA01170001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.8 g/L	ALOGPS
logP	1	ALOGPS
logP	1.38	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.15	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	41.94 m³·mol⁻¹	ChemAxon
Polarizability	18.41 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00kk-1910000000-952e95dc54b5db1c622b	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00kr-4910000000-5746b8e489013c10f927	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066u-9000000000-a1f08eaef174c2d608c2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kk-1910000000-e6b559f2a680d7643eff	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00kk-1910000000-952e95dc54b5db1c622b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00kr-4910000000-5746b8e489013c10f927	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9500000000-ae7c5b26647d1fa9e9fc	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9630000000-e4a77be109073df5c29d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-00di-0900000000-06eceea912f97922f307	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-053r-9400000000-89400a660cc11e2dbf37	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-053r-9200000000-fd72cf0bb8c1688e773e	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (Unknown) , Positive	splash10-066u-9000000000-53eb5eaccee7a26c26c9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-00di-0900000000-844f655c35c880c5f7dd	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-0900000000-a817a3858303459fad6e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-03e9-5900000000-5cd959b0437224a4617f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-053r-9200000000-36bb7dd756513f3371f9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-003r-9000000000-060ff759568c0e7409a3	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0pb9-0900000000-d3f20c39439fdb1997c6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-052b-9800000000-3c750dfd59f5f942ad1d	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0pc0-9600000000-ac31ff4a1eb241fe7a55	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a5i-9100000000-f235866b0941a9c8e495	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0a4i-9300000000-1abec6742a0a70596a3a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0900000000-844f655c35c880c5f7dd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-a817a3858303459fad6e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03e9-5900000000-13bb8c4a5147c1290eec	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-053r-9200000000-36bb7dd756513f3371f9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-003r-9000000000-c2d5f21cf3c5f42b1ee0	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0900000000-0ce1109135b91db83e1a	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-4900000000-497b35b2ed425bc2c1e0	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9100000000-bb0a668a71757557492d	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-a2ea6904052f6faa706b	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1900000000-0632d4666e090256224d	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-da94304d9610cbd18197	2015-04-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Prostate
Urine

Tissue Locations

Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Reference
Anorexia nervosa	Slight Increase	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 6040	Association	Human Urine	10197568	details
Carnitine-acylcarnitine translocase deficiency		This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136725	Association	Human Urine	1598097	details
Carnitine-acylcarnitine translocase deficiency	Increased	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136726	Association	Human Urine	7472823	details
Malonyl-Coa decarboxylase deficiency	Increased	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136523	Association	Human Urine	3709568	details
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Increased	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136521	Association	Human Urine	2380628	details
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Increased	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136531	Association	Human Urine	6616873	details
Medium Chain Acyl-CoA Dehydrogenase Deficiency		This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 136535	Association	Human Urine	6434845	details
Eosinophilic esophagitis	Slight Decrease	This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 98427	Association	Human Urine	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Eosinophilic esophagitis		This associated disease is originally imported from HMDB metabolite HMDB0000893 concentration id 98589	Association	Human Urine	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Verrucomicrobia	1	Human Feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteroidetes	3	Human Appendix biopsy	Indirect association between microbiota composition and metabolites measured in host biospecimen
Firmicutes	5		Indirect association between microbiota composition and metabolites measured in host biospecimen
Euryarchaeota	1	Human Feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Actinobacteria	1		Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant		Phaseolus vulgaris	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB		details
Human	Detected and Quantified	24				Infant (0-1 year old)	Male	3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency	HMDB	29030856	details
Human	Detected and Quantified			0.22	17.8	Infant (0-1 year old)	Female	3-Hydroxydicarboxylic aciduria	HMDB	2308028	details
Human	Detected and Quantified	9.5	3.9			Adolescent (13-18 years old)	Female	Anorexia nervosa	HMDB	10197568	details
Human	Detected and Quantified	74				Newborn (0-30 days old)	Not Specified	Carnitine-acylcarnitine translocase deficiency	HMDB	1598097	details
Human	Detected and Quantified			28	116	Newborn (0-30 days old)	Both	Carnitine-acylcarnitine translocase deficiency	HMDB	7472823	details
Human	Detected and Quantified	54				Infant (0-1 year old)	Male	Malonyl-Coa decarboxylase deficiency	HMDB	3709568	details
Human	Detected and Quantified	22.717				Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628	details
Human	Detected and Quantified	25.962				Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628	details
Human	Detected and Quantified	57.116				Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628	details
Human	Detected and Quantified	202.502				Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628	details
Human	Detected and Quantified	721.089				Children (1 - 13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	2380628	details
Human	Detected and Quantified			12	322	Children (1 - 13 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	6616873	details
Human	Detected and Quantified			80.386	290.677	Children (1-13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	6434845	details
Human	Detected and Quantified			1	6	Children (1 - 13 years old)	Both	Normal	HMDB	6616873	details
Human	Detected and Quantified	<8				Not Specified	Not Specified	Normal	HMDB	29030856	details
Human	Detected and Quantified			0	0.6	Adult (>18 years old)	Both	Normal	HMDB	15992788	details
Human	Detected and Quantified	0.14		0.11	0.15	Infant (0-1 year old)	Not Specified	Normal	HMDB	2308028	details
Human	Detected and Quantified			0.44	0.76	Adult (>18 years old)	Male	Normal	HMDB	27012787	details
Human	Detected and Quantified			0.47	1.1	Adult (>18 years old)	Female	Normal	HMDB	27012787	details
Human	Detected and Quantified	0.5		0.0	2.9	Adult (>18 years old)	Both	Normal	HMDB	2702744	details
Human	Detected and Quantified			0.6	3.0	Infant (0-1 year old)	Female	Normal	HMDB	31963255	details
Human	Detected and Quantified			0.6	6.2	Infant (0-1 year old)	Female	Normal	HMDB	31963255	details
Human	Detected and Quantified	1.2		0.5	1.9	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human	Detected and Quantified	1.298	1.947			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	1.325	0.885			Adult (>18 years old)	Both		HMDB	9439441	details
Human	Detected and Quantified	1.6		0.5	6.9	Children (1-13 years old)	Both	Normal	HMDB	8087979	details
Human	Detected and Quantified	1.6		0.9	2.4	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human	Detected and Quantified	1.7		0.9	4.9	Children (1-13 years old)	Both	Normal	HMDB	8087979	details
Human	Detected and Quantified	1.7	1.7			Adult (>18 years old)	Not Specified	Normal	HMDB	8412012	details
Human	Detected and Quantified	1.8		0.6	7.0	Children (1-13 years old)	Both	Normal	HMDB	8087979	details
Human	Detected and Quantified			1.8	5.0	Infant (0-1 year old)	Male	Normal	HMDB	31963255	details
Human	Detected and Quantified	1.947	3.894			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	1.947	3.894			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	13.630	7.789			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	16.85	2.73			Children (1-13 years old)	Both	Normal	HMDB	10731506	details
Human	Detected and Quantified	2.00	1.3			Children (1-13 years old)	Both	Normal	HMDB	2380628	details
Human	Detected and Quantified			2.9	11.5	Infant (0-1 year old)	Male	Normal	HMDB	31963255	details
Human	Detected and Quantified	20.120	9.0866			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	23.307	19.00176			Not Specified	Not Specified	Normal	HMDB	19573517	details
Human	Detected and Quantified	3.6		0.0	10.0	Adult (>18 years old)	Both	Normal	HMDB	8412012	details
Human	Detected and Quantified	4.34	5.99			Infant (0-1 year old)	Both	Normal	HMDB	2026685	details
Human	Detected and Quantified	54.520	44.135			Children (1 - 13 years old)	Not Specified	Normal	HMDB	2380628	details
Human	Detected and Quantified	6.6	5.5			Adolescent (13-18 years old)	Female	Normal	HMDB	10197568	details
Human	Detected and Quantified	6.7		6.3	10.6	Infant (0-1 year old)	Both	Normal	HMDB	8087979	details
Human	Detected and Quantified	7.0		3.4	14.0	Newborn (0-30 days old)	Both	Normal	HMDB	8087979	details
Human	Detected and Quantified	14.956	18.528			Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human	Detected and Quantified	3.281	2.82			Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human	Detected and Quantified	10.317	3.66			Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human	Detected and Quantified	6.158	5.683			Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human	Detected and Quantified	<13				Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab	details
Human	Detected and Quantified	9.0		4.0	20.0	Infant (0-1 year old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.	details
Human Prostate	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	21389975	details
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	9439441	details
Human Feces	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	19573517	details
Human Feces	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	20669995	details
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	22024767	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	27543620	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	29808030	details
Human Blood	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	32966057	details

External Links

HMDB ID

HMDB0000893

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Suberic_acid

METLIN ID

4243

PubChem Compound

10457

PDB ID

Not Available

ChEBI ID

9300

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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. doi: 10.1016/0009-8981(79)90183-9. [PubMed:455718 ]
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. doi: 10.1016/0378-4347(91)80571-s. [PubMed:2026685 ]
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. doi: 10.1007/BF00443213. [PubMed:6698061 ]
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. doi: 10.1002/jobm.3630220505. [PubMed:7123999 ]
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. doi: 10.3109/10731199409117907. [PubMed:7994397 ]
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. doi: 10.1016/0378-4347(94)80022-7. [PubMed:8081464 ]
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 ]
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. doi: 10.1007/BF00711898. [PubMed:8412012 ]
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. doi: 10.1016/s0009-8981(99)00037-6. [PubMed:10404733 ]
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. doi: 10.1016/s0387-7604(01)00181-4. [PubMed:11248463 ]
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 ]
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 ]

Showing metabocard for Suberic acid (MMDBc0000556)

MOL for #<Metabolite:0x00007f0920052780>

3D MOL for #<Metabolite:0x00007f0920052780>

3D SDF for #<Metabolite:0x00007f0920052780>

3D-SDF for #<Metabolite:0x00007f0920052780>

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3D PDB for #<Metabolite:0x00007f0920052780>

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INCHI for #<Metabolite:0x00007f0920052780>

Structure for #<Metabolite:0x00007f0920052780>

3D Structure for #<Metabolite:0x00007f0920052780>