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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:14:52 UTC

HMDB ID

HMDB0000486

Secondary Accession Numbers

HMDB00486

Metabolite Identification

Common Name

7-Hydroxyoctanoic acid

Description

7-Hydroxyoctanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 7-Hydroxyoctanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 7-hydroxyoctanoic acid a potential biomarker for the consumption of these foods. 7-Hydroxyoctanoic acid, with regard to humans, has been found to be associated with the diseases such as colorectal cancer; 7-hydroxyoctanoic acid has also been linked to the inborn metabolic disorder medium chain acyl-coa dehydrogenase deficiency. Based on a literature review very few articles have been published on 7-Hydroxyoctanoic acid.

Structure

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

COMPND    HMDB0000486
HETATM    1  C1  UNL     1      -3.578  -0.326  -0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.935  -0.735   0.517  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.227   0.140   1.531  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.454  -0.941   0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.706   0.277  -0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.763  -0.112  -0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.650   0.995  -0.514  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.079   0.534  -0.559  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.632   0.069   0.714  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.056   0.048   1.821  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.955  -0.414   0.724  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.216   0.665  -1.128  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.670  -0.156  -0.537  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.532  -1.114  -1.522  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.372  -1.737   0.789  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.806   0.849   1.173  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.077  -1.221   1.411  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.191  -1.764  -0.296  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.861   1.143   0.646  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.020   0.587  -1.043  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.840  -0.952  -0.815  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.023  -0.456   0.916  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.620   1.828   0.242  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.392   1.448  -1.489  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.206  -0.319  -1.292  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.766   1.362  -0.914  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.663   0.301   0.587  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxyoctanoate	Generator
7-Hydroxy-octanoate	HMDB
7-Hydroxy-octanoic acid	HMDB
7-Hydroxyoctanoic acid	MeSH

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

IUPAC Name

7-hydroxyoctanoic acid

Traditional Name

7-hydroxyoctanoic acid

CAS Registry Number

17173-14-7

SMILES

CC(O)CCCCCC(O)=O

InChI Identifier

InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

InChI Key

OFCMTSZRXXFMBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050229 )

Ontology

Physiological effect

Health effect

Genetic disorder

Inborn errors of metabolism

Medium Chain Acyl-CoA Dehydrogenase Deficiency (HMDB: HMDB0000486)

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000486)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000486)
Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0000486)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	291.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	29010 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.672 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.24	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.02 m³·mol⁻¹	ChemAxon
Polarizability	18.24 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]+	138.403	31661259
DarkChem	[M-H]-	134.701	31661259
AllCCS	[M+H]+	138.641	32859911
AllCCS	[M-H]-	137.411	32859911
DeepCCS	[M+H]+	135.707	30932474
DeepCCS	[M-H]-	132.302	30932474
DeepCCS	[M-2H]-	168.966	30932474
DeepCCS	[M+Na]+	144.42	30932474
AllCCS	[M+H]+	138.6	32859911
AllCCS	[M+H-H2O]+	134.7	32859911
AllCCS	[M+NH4]+	142.3	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	139.3	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxyoctanoic acid	CC(O)CCCCCC(O)=O	2626.8	Standard polar	33892256
7-Hydroxyoctanoic acid	CC(O)CCCCCC(O)=O	1304.0	Standard non polar	33892256
7-Hydroxyoctanoic acid	CC(O)CCCCCC(O)=O	1401.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxyoctanoic acid,1TMS,isomer #1	CC(CCCCCC(=O)O)O[Si](C)(C)C	1479.5	Semi standard non polar	33892256
7-Hydroxyoctanoic acid,1TMS,isomer #2	CC(O)CCCCCC(=O)O[Si](C)(C)C	1459.4	Semi standard non polar	33892256
7-Hydroxyoctanoic acid,2TMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1547.0	Semi standard non polar	33892256
7-Hydroxyoctanoic acid,1TBDMS,isomer #1	CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	1709.4	Semi standard non polar	33892256
7-Hydroxyoctanoic acid,1TBDMS,isomer #2	CC(O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	1681.9	Semi standard non polar	33892256
7-Hydroxyoctanoic acid,2TBDMS,isomer #1	CC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1989.2	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 - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9300000000-148f7bb902036bf10baa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00ri-9630000000-ff7ba9762938b77f93eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-004j-5900000000-a85c06e01dbb9185392c	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-0a4i-9000000000-6e04eb7529ce6e974d15	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-0a4i-9000000000-539051793102de67657f	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid LC-ESI-IT , positive-QTOF	splash10-0006-0900000000-103f59fab4c6985b5819	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Positive-QTOF	splash10-002f-0900000000-7b85c78ff3a04bf2072a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Positive-QTOF	splash10-002g-5900000000-456b55be2110ab9332d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Positive-QTOF	splash10-0535-9000000000-12a5e02bb580078c2079	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Negative-QTOF	splash10-0a4i-0900000000-90d367437f32703a6e60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Negative-QTOF	splash10-052f-1900000000-e6e3ce19cec378f5dc27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Negative-QTOF	splash10-0a4l-9200000000-63558eeb453bb949aab4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Positive-QTOF	splash10-0005-9500000000-f466a56ed448987df3d0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Positive-QTOF	splash10-014i-9000000000-9f7fb524fafebb2b6a87	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Positive-QTOF	splash10-0a4m-9000000000-8218a9ec8617ebb83082	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Negative-QTOF	splash10-052f-0900000000-8f67d3a9c23475e1c889	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Negative-QTOF	splash10-0abd-2900000000-24fba32fea9132dfce49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-3270bdfaf1c30941c241	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	<1-17 umol/mmol creatinine	Children (1 - 13 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	6616873	details
Urine	Detected and Quantified	50.199-156.0228 umol/mmol creatinine	Children (1-13 years old)	Not Specified	Medium Chain Acyl-CoA Dehydrogenase Deficiency	6434845	details
Urine	Detected and Quantified	1.00 (0.00-2.00) umol/mmol creatinine	Adult (>18 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	MetaGene: Metabol...	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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 ]
Medium Chain Acyl-CoA Dehydrogenase Deficiency
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 ] 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 ] G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.

Associated OMIM IDs

114500 (Colorectal cancer)
201450 (Medium Chain Acyl-CoA Dehydrogenase Deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022069

KNApSAcK ID

Not Available

Chemspider ID

146647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5473

PubChem Compound

167627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698301

References

Synthesis Reference

Sugiyama, Noboru; Gasha, Taketoshi; Kashima, Choji. Macrocyclic dilactone. I. Synthesis of 7-hydroxyoctanoic acid dilactone. Bulletin of the Chemical Society of Japan (1967), 40(11), 02713-14.

Material Safety Data Sheet (MSDS)

Not Available

General References

Pitt JJ: Gas chromatographic-mass spectrometric characterisation of unsaturated dicarboxylic acids in urine. J Chromatogr. 1990 Dec 14;534:182-9. [PubMed:2094705 ]
Costa CC, Dorland L, Kroon M, Tavares de Almeida I, Jakobs C, Duran M: 3-, 6- and 7-hydroxyoctanoic acids are metabolites of medium-chain triglycerides and excreted in urine as glucuronides. J Mass Spectrom. 1996 Jun;31(6):633-8. [PubMed:8799296 ]

Showing metabocard for 7-Hydroxyoctanoic acid (HMDB0000486)

MOL for HMDB0000486 (7-Hydroxyoctanoic acid)

3D MOL for HMDB0000486 (7-Hydroxyoctanoic acid)

3D SDF for HMDB0000486 (7-Hydroxyoctanoic acid)

3D-SDF for HMDB0000486 (7-Hydroxyoctanoic acid)

PDB for HMDB0000486 (7-Hydroxyoctanoic acid)

3D PDB for HMDB0000486 (7-Hydroxyoctanoic acid)

SMILES for HMDB0000486 (7-Hydroxyoctanoic acid)

INCHI for HMDB0000486 (7-Hydroxyoctanoic acid)

Structure for HMDB0000486 (7-Hydroxyoctanoic acid)

3D Structure for HMDB0000486 (7-Hydroxyoctanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra