Bovine Metabolome Database: Showing metabocard for 1-Hexadecanol (BMDB0003424)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:04:33 UTC

Update Date

2020-05-11 20:03:08 UTC

BMDB ID

BMDB0003424

Secondary Accession Numbers

BMDB03424

Metabolite Identification

Common Name

1-Hexadecanol

Description

1-Hexadecanol, also known as cetyl alcohol or cetanol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1-hexadecanol is considered to be a fatty alcohol lipid molecule. 1-Hexadecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanol is a potentially toxic compound.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Cetanol	ChEBI
1-Hexadecyl alcohol	ChEBI
16-Hexadecanol	ChEBI
Cetanol	ChEBI
Cetyl alcohol	ChEBI
Cetylalkohol	ChEBI
Hexadecanol	ChEBI
N-1-Hexadecanol	ChEBI
N-Hexadecyl alcohol	ChEBI
Palmityl alcohol	ChEBI
1-Hexadecyl alc	HMDB
1-Hexanedecanol	HMDB
1-Hydroxyhexadecane	HMDB
Adol	HMDB
Adol 52	HMDB
Adol 52 NF	HMDB
Adol 52nf	HMDB
Adol 54	HMDB
Alcohol C-16	HMDB
Aldol 54	HMDB
Alfol 16	HMDB
Atalco C	HMDB
C16 Alcohol	HMDB
Cachalot C-50	HMDB
Cachalot C-50 NF	HMDB
Cachalot C-51	HMDB
Cachalot C-52	HMDB
Ceraphyl ica	HMDB
Cetaffine	HMDB
Cetal	HMDB
Cetalol ca	HMDB
Cetostearyl alcohol	HMDB
Cetyl alcohol NF	HMDB
Cetylic alcohol	HMDB
Cetylol	HMDB
Crodacol C	HMDB
Crodacol C70	HMDB
Crodacol C95NF	HMDB
Crodacol-cas	HMDB
Crodacol-cat	HMDB
Cyclal cetyl alcohol	HMDB
Dehydag wax 16	HMDB
Dytol F-11	HMDB
Elfacos C	HMDB
Epal 16nf	HMDB
Ethal	HMDB
Ethol	HMDB
Eutanol g16	HMDB
Exxal 16	HMDB
Fancol ca	HMDB
Fatty alcohol	HMDB
Hexadecan-1-ol	HMDB
Hexadecanol NF	HMDB
Hexadecyl alcohol	HMDB
Hyfatol	HMDB
Hyfatol 16	HMDB
Isocetyl alcohol	HMDB
Isohexadecanol	HMDB
Isohexadecyl alcohol	HMDB
Lanette 16	HMDB
Lanol C	HMDB
Lipocol C	HMDB
Lorol 24	HMDB
Lorol C16	HMDB
LorolL 24	HMDB
Loxanol K	HMDB
Loxanol K extra	HMDB
Loxanwachs SK	HMDB
Loxiol VPG 1743	HMDB
Michel xo-150-16	HMDB
Myristyl alcohol	HMDB
N-Cetyl alcohol	HMDB
N-Hexadecan-1-ol	HMDB
N-Hexadecanol	HMDB
Normal primary hexadecyl alcohol	HMDB
Philcohol 1600	HMDB
Product 308	HMDB
Rita ca	HMDB
Siponol CC	HMDB
Siponol wax-a	HMDB
SSD	HMDB
SSD RP	HMDB
Cetyl alcohol, 14C-labeled	HMDB
Cetyl alcohol, aluminum salt	HMDB
1-Hexadecanol	ChEBI

Chemical Formula

C₁₆H₃₄O

Average Molecular Weight

242.4406

Monoisotopic Molecular Weight

242.26096571

IUPAC Name

hexadecan-1-ol

Traditional Name

cetyl alcohol

CAS Registry Number

36653-82-4

SMILES

CCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChI Key

BXWNKGSJHAJOGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:16125 )
fatty alcohol 16:0 (CHEBI:16125 )
Fatty alcohols (C00823 )
Fatty alcohols (LMFA05000061 )
a small molecule (CPD-348 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	49.3 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.34e-05 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.17	ALOGPS
logP	6.14	ChemAxon
logS	-6.1	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	14	ChemAxon
Refractivity	77.35 m³·mol⁻¹	ChemAxon
Polarizability	34.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0f72-7931000000-00a8faa3fd4f0c38a405	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0f6t-9531000000-0dc2948d10d835886750	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-1be6f87af09f0bc4339f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9100000000-51d2315e018d6ebbe25d	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f72-7931000000-00a8faa3fd4f0c38a405	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0f6t-9531000000-0dc2948d10d835886750	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f72-9821000000-ee82a405e4a854526b64	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-7910000000-c4f032970214d082f3cf	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9640000000-6df3de611756e2218c31	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0udi-0910000000-b74545433556690d2c46	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0udi-0900000000-7aab213ad736e774476c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0udi-0900000000-55a8272e13510c85c06a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0a4l-9000000000-a4776db6cf6d30dfb50e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-HX-100) , Positive	splash10-0a59-9100000000-7ca85869bfef10e335f3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0190000000-b08f970abae4433e0d8b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-5690000000-d0c4cde89f48e5218c95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-455427a3ee7620a41403	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-3fdb1b4b343c7ad295bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-a848ffe1f9f31e21601c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vp-9740000000-15fb3da54ceed633096b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4190000000-44af6a0edc2288305d9c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9110000000-a07d84c82c62e530754e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-dc9968082483b614a723	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-3ce1eb2d48c904ebe347	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-e0b832e3e0af19f4f9ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9880000000-0db321e9b8178e2cdc8f	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-f3299e52ea0593788e37	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Fibroblasts
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details