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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-15 12:12:16 UTC

Update Date

2021-09-14 15:00:41 UTC

HMDB ID

HMDB0010722

Secondary Accession Numbers

HMDB10722

Metabolite Identification

Common Name

(R)-3-Hydroxyoctanoic acid

Description

(R)-3-Hydroxyoctanoic acid, also known as (R)-3-OH-caprylic acid or (3R)-3-hydroxy-octanoate, 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 (R)-3-Hydroxyoctanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. In humans, (R)-3-hydroxyoctanoic acid is involved in the fatty acid biosynthesis pathway (R)-3-Hydroxyoctanoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), fruits, and milk and milk products. This could make (R)-3-hydroxyoctanoic acid a potential biomarker for the consumption of these foods (R)-3-Hydroxyoctanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (R)-3-Hydroxyoctanoic acid.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.093 -14.182   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.093 -12.654   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.427 -14.952   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.110 -14.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.444 -14.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.778 -14.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.101 -14.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.425 -14.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.759 -14.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.776 -14.952   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.328 -12.941   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0      21.405 -12.974   0.000  0.00  0.00           H+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5   10                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8    1                                                       
CONECT   10    4                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0010722
HETATM    1  C1  UNL     1      -2.816   1.897  -0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.154   0.610  -0.526  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.803  -0.225   0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.140  -1.509   0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.129  -1.295  -0.491  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.188  -0.553   0.252  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.620  -1.133   1.410  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.332  -0.283  -0.702  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.437   0.448  -0.079  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.284  -0.147   0.622  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.572   1.820  -0.250  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.313   2.333  -0.992  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.016   2.585   0.292  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.555   1.650   0.685  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.836   0.078  -1.194  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.248   0.887  -1.105  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.246   0.362   1.424  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.773  -0.512   1.168  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.979  -2.183   1.133  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.851  -2.023  -0.404  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.532  -2.320  -0.719  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.077  -0.751  -1.435  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.754   0.449   0.525  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.934  -1.452   2.010  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.884   0.264  -1.567  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.676  -1.287  -1.054  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.463   2.290  -0.384  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   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
(3R)-3-Hydroxy-octanoic acid	ChEBI
(R)-3-Hydroxycaprylic acid	ChEBI
(R)-3-OH Octanoic acid	ChEBI
(R)-3-OH-Caprylic acid	ChEBI
(R)-beta-Hydroxycaprylic acid	ChEBI
(R)-beta-Hydroxyoctanoic acid	ChEBI
(R)-beta-OH-Caprylic acid	ChEBI
(R)-beta-OH-Octanoic acid	ChEBI
(3R)-3-Hydroxy-octanoate	Generator
(R)-3-Hydroxycaprylate	Generator
(R)-3-OH Octanoate	Generator
(R)-3-OH-Caprylate	Generator
(R)-b-Hydroxycaprylate	Generator
(R)-b-Hydroxycaprylic acid	Generator
(R)-beta-Hydroxycaprylate	Generator
(R)-Β-hydroxycaprylate	Generator
(R)-Β-hydroxycaprylic acid	Generator
(R)-b-Hydroxyoctanoate	Generator
(R)-b-Hydroxyoctanoic acid	Generator
(R)-beta-Hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoic acid	Generator
(R)-b-OH-Caprylate	Generator
(R)-b-OH-Caprylic acid	Generator
(R)-beta-OH-Caprylate	Generator
(R)-Β-OH-caprylate	Generator
(R)-Β-OH-caprylic acid	Generator
(R)-b-OH-Octanoate	Generator
(R)-b-OH-Octanoic acid	Generator
(R)-beta-OH-Octanoate	Generator
(R)-Β-OH-octanoate	Generator
(R)-Β-OH-octanoic acid	Generator
(R)-3-Hydroxyoctanoate	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

IUPAC Name

(3R)-3-hydroxyoctanoic acid

Traditional Name

(R)-3-hydroxyoctanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCC)CC(O)=O

InChI Identifier

InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hydroxyoctanoic acid (CHEBI:37099 )
(3R)-3-hydroxy fatty acid (CHEBI:37099 )
Hydroxy fatty acids (LMFA01050314 )

Ontology

Not Available

Ingestion (HMDB: HMDB0010722)

Source

Endogenous

Endogenous (HMDB: HMDB0010722)

Plant

Plant (HMDB: HMDB0010722)

Animal

Animal (HMDB: HMDB0010722)

Exogenous

Food

Food (HMDB: HMDB0010722)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Fruit

Fruits (FooDB: FOOD00871)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Biosynthesis (PathBank: SMP0002360)
Fatty Acid Biosynthesis (PathBank: SMP0087409)
Fatty Acid Biosynthesis (HMDB: HMDB0010722)

Role

Not Available

Physical Properties

State

Solid

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	13.6 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.47	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	-2.8	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	41.79 m³·mol⁻¹	ChemAxon
Polarizability	18.14 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]+	138.193	31661259
DarkChem	[M-H]-	136.817	31661259
DeepCCS	[M+H]+	137.2	30932474
DeepCCS	[M-H]-	133.508	30932474
DeepCCS	[M-2H]-	171.005	30932474
DeepCCS	[M+Na]+	146.543	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.7	32859911
AllCCS	[M+NH4]+	143.3	32859911
AllCCS	[M+Na]+	144.4	32859911
AllCCS	[M-H]-	137.5	32859911
AllCCS	[M+Na-2H]-	139.4	32859911
AllCCS	[M+HCOO]-	141.6	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.	4.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5977 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	81.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1508.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	409.1 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	416.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	333.7 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	1147.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	192.9 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	124.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-3-Hydroxyoctanoic acid	[H][C@@](O)(CCCCC)CC(O)=O	2430.0	Standard polar	33892256
(R)-3-Hydroxyoctanoic acid	[H][C@@](O)(CCCCC)CC(O)=O	1296.0	Standard non polar	33892256
(R)-3-Hydroxyoctanoic acid	[H][C@@](O)(CCCCC)CC(O)=O	1367.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-3-Hydroxyoctanoic acid,1TMS,isomer #1	CCCCC[C@H](CC(=O)O)O[Si](C)(C)C	1378.0	Semi standard non polar	33892256
(R)-3-Hydroxyoctanoic acid,1TMS,isomer #2	CCCCC[C@@H](O)CC(=O)O[Si](C)(C)C	1382.0	Semi standard non polar	33892256
(R)-3-Hydroxyoctanoic acid,2TMS,isomer #1	CCCCC[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1471.9	Semi standard non polar	33892256
(R)-3-Hydroxyoctanoic acid,1TBDMS,isomer #1	CCCCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C	1601.6	Semi standard non polar	33892256
(R)-3-Hydroxyoctanoic acid,1TBDMS,isomer #2	CCCCC[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C	1616.6	Semi standard non polar	33892256
(R)-3-Hydroxyoctanoic acid,2TBDMS,isomer #1	CCCCC[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1923.6	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 - (R)-3-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9200000000-43d57763d2a30e89979b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxyoctanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00ri-9350000000-f1efc144e4aa8ba19a72	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxyoctanoic 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 - (R)-3-Hydroxyoctanoic acid 10V, Positive-QTOF	splash10-01ox-1900000000-e5cda5e57d0fb350dc6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 20V, Positive-QTOF	splash10-002g-8900000000-206c3ff570d17b537e39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-c32a98aa8083b6459b4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 10V, Negative-QTOF	splash10-0a4i-2900000000-9112efe71e9f56f43bab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 20V, Negative-QTOF	splash10-0aos-8900000000-f482349594658282b6e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 40V, Negative-QTOF	splash10-0a4m-9100000000-b0b3f7b33ed057654f96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 10V, Positive-QTOF	splash10-0zna-9400000000-ba19979661ce66d42c47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 20V, Positive-QTOF	splash10-05fr-9000000000-7a423069bad50c00a0fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 40V, Positive-QTOF	splash10-05mo-9000000000-7c89cf68b731953f3797	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 10V, Negative-QTOF	splash10-0a4l-3900000000-ef763a7f3b584b771412	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 20V, Negative-QTOF	splash10-052b-9100000000-9b510a15a343a9e2d365	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxyoctanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-05f3a26a1fda3e795cba	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Biosynthesis		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010907

KNApSAcK ID

Not Available

Chemspider ID

4472286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312861

PDB ID

Not Available

ChEBI ID

37099

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Fatty acid synthase

General function:: Involved in transferase activity
Specific function:: Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:: FASN
Uniprot ID:: P49327
Molecular weight:: 273424.06

Showing metabocard for (R)-3-Hydroxyoctanoic acid (HMDB0010722)

MOL for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

3D MOL for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

3D SDF for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

3D-SDF for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

PDB for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

3D PDB for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

SMILES for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

INCHI for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

Structure for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

3D Structure for HMDB0010722 ((R)-3-Hydroxyoctanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes