MiMeDB: Showing metabocard for 1-Octanol (MMDBc0008155)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:05:19 UTC

Update Date

2024-09-27 22:08:30 UTC

Metabolite ID

MMDBc0008155

Metabolite Identification

Common Name

1-Octanol

Description

1-Octanol, also known as octan-1-ol, is the organic compound with the molecular formula CH3(CH2)7OH. It is a fatty alcohol. Many other isomers are also known generically as octanols. Octanol is mainly produced industrially by the oligomerization of ethylene using triethylaluminium followed by oxidation of the alkylaluminium products. This route is known as the Ziegler alcohol synthesis. Octanol also occurs naturally in the form of esters in some essential oils. Octanol and water are immiscible. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems. Octanol is a colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. It is also one of many compounds derived from tobacco and tobacco smoke and shown to increase the permeability of the membranes of human lung fibroblasts (PMID 7466833 ).

Structure

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

COMPND    HMDB0001183
HETATM    1  C1  UNL     1      -3.506  -0.781  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.088   0.647  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.611   0.866  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.081   0.379   0.993  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.406   0.613   1.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.239  -0.065   0.097  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.693   0.287   0.399  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.629  -0.358  -0.597  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.485  -1.746  -0.540  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.075  -1.355   0.410  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.344  -1.323  -1.359  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.623  -0.787  -0.243  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.676   1.293   0.182  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.340   1.002  -1.532  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.043   0.421  -1.171  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.430   1.960  -0.364  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.563   0.925   1.830  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.251  -0.727   1.075  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.550   1.725   1.013  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.709   0.300   2.146  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.158  -1.166   0.157  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.963   0.256  -0.906  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.860   1.384   0.345  1.00  0.00           H  
HETATM   24  H15 UNL     1       2.970  -0.039   1.409  1.00  0.00           H  
HETATM   25  H16 UNL     1       3.516   0.034  -1.608  1.00  0.00           H  
HETATM   26  H17 UNL     1       4.659  -0.130  -0.260  1.00  0.00           H  
HETATM   27  H18 UNL     1       3.795  -2.185  -1.373  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   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   27
END

Synonyms

Value	Source
1-Hydroxyoctane	ChEBI
1-Octanol	ChEBI
1-Oktanol	ChEBI
Capryl alcohol	ChEBI
Caprylic alcohol	ChEBI
N-Heptyl carbinol	ChEBI
N-Octan-1-ol	ChEBI
Primary octyl alcohol	ChEBI
2-Capryl alcohol	HMDB
2-Octanol	HMDB
2-Octanol ~99%	HMDB
Alcohol C-8	HMDB
Alfol 8	HMDB
DL-2-Octanol	HMDB
Dytol m-83	HMDB
Emery 3322	HMDB
Emery 3324	HMDB
Epal 8	HMDB
Heptyl carbinol	HMDB
Hexyl methyl carbinol	HMDB
Lorol 20	HMDB
Lorol C8	HMDB
N-Octanol	HMDB, MeSH
N-Octyl alcohol	HMDB, MeSH
N-Octyl-alcohol	HMDB
Octan-1-ol	HMDB
Octan-2-ol	HMDB
Octan-2-ol 98+ %	HMDB
Octilin	HMDB
Octyl alcohol	HMDB
Octyl alcohol normal-primary	HMDB
Octyl-alcohol	HMDB
Prim-N-octyl alcohol	HMDB
Sipol L8	HMDB
1 Octanol	MeSH, HMDB
N Octanol	MeSH, HMDB
Alcohol, N-octyl	MeSH, HMDB
N Octyl alcohol	MeSH, HMDB

Molecular Formula

C₈H₁₈O

Average Mass

130.2279

Monoisotopic Mass

130.135765198

IUPAC Name

octan-1-ol

Traditional Name

octanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCO

InChI Identifier

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI Key

KBPLFHHGFOOTCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:16188 )
octanol (CHEBI:16188 )
Fatty alcohols (LMFA05000130 )
a small molecule (OCTANOL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	3.21	ALOGPS
logP	2.58	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.54 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-5900000000-59b9ec306348e1865f09	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-526bd5ff898735941865	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-ed86628388cb3c552567	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9000000000-c3c8bc3975b42de9ece6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-9100000000-6cd9a9930b3570fde113	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d1965ae83320e5d704c6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-202f21207fb4ff7503db	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-5900000000-59b9ec306348e1865f09	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9100000000-a930b6a3804a9883c10f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-c58c4bbfb3414d4a8b30	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
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-6c24a195ead52015ab15	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-ed86628388cb3c552567	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0a5c-9000000000-9f096bbb3c502edd6f29	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-00di-9100000000-27b72e14fa035483f4ca	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-06bff4e0fa2b050c87a1	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-0a4l-9000000000-202f21207fb4ff7503db	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0229-9100000000-ac105c7dff275f3416fb	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1900000000-24bea4a886c175a4355e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-e8fd8c818d3998e31c15	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-337bc59106cf15871c39	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-2bbe09d1183f75a99bfa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-f76124d46e991899a0f7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r5-9200000000-45e96ca8f6fcb45305f4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-9100000000-b89aebf429b1da80e4b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-132eb2286d5aef793051	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6ab78da72da9f9a3edbf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-aaa4ad827ef171a5b04a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-55c123bd3a973826b51b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4a26cf419368821c5f09	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-488fab659a66bd1eec35	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Adipose Tissue
Brain
Epidermis
Feces
Fibroblasts
Intestine
Placenta
Skeletal Muscle
Urine

Tissue Locations

Adipose Tissue
Brain
Epidermis
Fibroblasts
Intestine
Placenta
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192068	Cytochrome P450 4A11	Unknown	Q02928	Homo sapiens
MMDBp0194070	Cytochrome P450 4A22	Unknown	Q5TCH4	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	5	Human ; Human supragingival plaque
Bacteria	Actinobacteria	1	Human
Archaea/Archaea	nah	1
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Metabolic reconstruction; Unknown
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food		Vitis vinifera	FooDB	31437929
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Root	Anethum graveolens	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Seed	Pastinaca sativa	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant	Resin, exudate, sap	Rosmarinus officinalis	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Plant	Pimenta dioica	FooDB	31437929
Plant	Fruit juice	Citrullus lanatus	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant	Fruit	Lentinus edodes	FooDB	31437929
Plant	Plant	Ocimum basilicum	FooDB	31437929
Plant	Oil	Brassica oleracea var. botrytis	FooDB	31437929
Plant		Lentinus edodes	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit essential oil	Elettaria cardamomum	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Leaves	Rubus	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Steam volatile oil	Brassica oleracea var. italica	FooDB	31437929
Plant	Stem	Vitis vinifera	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929
Plant	Shoot	Mentha spicata	FooDB	31437929
Plant	Fruit essential oil	Tamarindus indica	FooDB	31437929
Plant	Plant	Satureja montana	FooDB	31437929
Plant	Essential oil	Mentha spicata	FooDB	31437929
Plant	Essential oil	Citrus limon	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Fruit juice	Vaccinium corymbosum	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified		0	243803.363	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	5.119			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	10.238			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	15.358			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified		0	5400.788	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Adipose tissue	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	19167006
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified					Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24922509

External Links

HMDB ID

HMDB0001183

DrugBank ID

DB12452

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Octanol

METLIN ID

6063

PubChem Compound

957

PDB ID

Not Available

ChEBI ID

16188

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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Potts RO, Guy RH: Predicting skin permeability. Pharm Res. 1992 May;9(5):663-9. doi: 10.1023/a:1015810312465. [PubMed:1608900 ]
Anderson BD, Raykar PV: Solute structure-permeability relationships in human stratum corneum. J Invest Dermatol. 1989 Aug;93(2):280-6. doi: 10.1111/1523-1747.ep12277592. [PubMed:2754277 ]
Barry BW, Bennett SL: Effect of penetration enhancers on the permeation of mannitol, hydrocortisone and progesterone through human skin. J Pharm Pharmacol. 1987 Jul;39(7):535-46. doi: 10.1111/j.2042-7158.1987.tb03173.x. [PubMed:2886623 ]
Geyer H, Scheunert I, Korte F: Bioconcentration potential of organic environmental chemicals in humans. Regul Toxicol Pharmacol. 1986 Dec;6(4):313-47. doi: 10.1016/0273-2300(86)90002-4. [PubMed:3101145 ]
Southwell D, Barry BW: Penetration enhancers for human skin: mode of action of 2-pyrrolidone and dimethylformamide on partition and diffusion of model compounds water, n-alcohols, and caffeine. J Invest Dermatol. 1983 Jun;80(6):507-14. doi: 10.1111/1523-1747.ep12535090. [PubMed:6854051 ]
Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. doi: 10.1016/0300-483x(80)90054-2. [PubMed:7466833 ]
Bunge AL, Cleek RL: A new method for estimating dermal absorption from chemical exposure: 2. Effect of molecular weight and octanol-water partitioning. Pharm Res. 1995 Jan;12(1):88-95. doi: 10.1023/a:1016242821610. [PubMed:7724493 ]
Okazawa H, Yonekura Y, Fujibayashi Y, Nishizawa S, Magata Y, Ishizu K, Tanaka F, Tsuchida T, Tamaki N, Konishi J: Clinical application and quantitative evaluation of generator-produced copper-62-PTSM as a brain perfusion tracer for PET. J Nucl Med. 1994 Dec;35(12):1910-5. [PubMed:7989968 ]
Makino K, Masuda Y, Gotoh S: [Measurement of regional cerebral blood flow using one-point arterial blood sampling and microsphere model with 123I-IMP: correction of one-point arterial sampling count by whole brain count ratio]. Kaku Igaku. 1998 Jul;35(6):405-12. [PubMed:9753919 ]
Tuntland T, Odinecs A, Pereira CM, Nosbisch C, Unadkat JD: In vitro models to predict the in vivo mechanism, rate, and extent of placental transfer of dideoxynucleoside drugs against human immunodeficiency virus. Am J Obstet Gynecol. 1999 Jan;180(1 Pt 1):198-206. doi: 10.1016/s0002-9378(99)70175-4. [PubMed:9914604 ]
Fujioka H, Murase K, Inoue T, Ishimaru Y, Akamune A, Yamamoto Y, Ikezoe J: A method for estimating the integral of the input function for the quantification of cerebral blood flow with 123I-IMP using one-point arterial blood sampling. Nucl Med Commun. 1998 Jun;19(6):561-6. doi: 10.1097/00006231-199806000-00008. [PubMed:10234660 ]
Fujioka H, Murase K, Inoue T, Ishimaru Y, Ebara H, Akamune A, Yamamoto Y, Mochizuki T, Ikezoe J: [Estimation of integral of input function for quantification of cerebral blood flow with N-isopropyl-p-[123I]iodoamphetamine using one-point venous blood sampling]. Kaku Igaku. 1999 Oct;36(8):801-7. [PubMed:10586540 ]
Ross1 JS, Shah JC: Reduction in skin permeation of N,N-diethyl-m-toluamide (DEET) by altering the skin/vehicle partition coefficient. J Control Release. 2000 Jul 3;67(2-3):211-21. doi: 10.1016/s0168-3659(00)00210-8. [PubMed:10825555 ]
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Showing metabocard for 1-Octanol (MMDBc0008155)

MOL for #<Metabolite:0x00007f47077d55a0>

3D MOL for #<Metabolite:0x00007f47077d55a0>

3D SDF for #<Metabolite:0x00007f47077d55a0>

3D-SDF for #<Metabolite:0x00007f47077d55a0>

PDB for #<Metabolite:0x00007f47077d55a0>

3D PDB for #<Metabolite:0x00007f47077d55a0>

SMILES for #<Metabolite:0x00007f47077d55a0>

INCHI for #<Metabolite:0x00007f47077d55a0>

Structure for #<Metabolite:0x00007f47077d55a0>

3D Structure for #<Metabolite:0x00007f47077d55a0>