Showing Compound Octacosanoic acid (FDB007128)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:27 UTC

Update date

2019-11-26 03:01:30 UTC

Primary ID

FDB007128

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octacosanoic acid

Description

Octacosanoic acid is a very-long-chain fatty acid found in human brain and visceral organs (PMID: 2474624) Octacosanoic acid is a higher aliphatic primary acids purified from sugar-cane (Saccharum officinarum L.) wax that has been shown to inhibit platelet aggregation induced ex vivo by addition of agonists to platelet-rich plasma (PRP) of rats, guinea pigs, and healthy human volunteers. (PMID: 5099499) Octacosanoic acid is formed from octacosanol via beta-oxidation. (PMID: 15847942) [HMDB].

CAS Number

506-48-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-Octacosanoate	Generator
1-Octacosanoic acid	ChEBI
CH3-[CH2]26-COOH	ChEBI
Montanate	Generator
Montanic acid	ChEBI
N-Octacosanoate	Generator
N-Octacosanoic acid	ChEBI
n-Octacosanoic acid	manual
N-Octaeicosanoate	Generator
N-Octaeicosanoic acid	ChEBI

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.5e-05 g/L	ALOGPS
logP	10.11	ALOGPS
logP	11.59	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	60.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C28H56O2

IUPAC name

octacosanoic acid

InChI Identifier

InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

InChI Key

UTOPWMOLSKOLTQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

Average Molecular Weight

424.743

Monoisotopic Molecular Weight

424.428031036

Classification

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic 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

very long-chain fatty acid (CHEBI:31001 )
straight-chain saturated fatty acid (CHEBI:31001 )
Straight chain fatty acids (LMFA01010028 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Cell:

Fibroblast

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9200100000-a1e6c74a1e455906fd84	2014-09-20	View Spectrum
GC-MS	Octacosanoic acid, non-derivatized, GC-MS Spectrum	splash10-015a-1900000000-58c72f07b64a0561338d	Spectrum
GC-MS	Octacosanoic acid, 1 TMS, GC-MS Spectrum	splash10-0159-3900100000-34225aef9330c47437c0	Spectrum
GC-MS	Octacosanoic acid, non-derivatized, GC-MS Spectrum	splash10-015a-1900000000-58c72f07b64a0561338d	Spectrum
GC-MS	Octacosanoic acid, non-derivatized, GC-MS Spectrum	splash10-0159-3900100000-34225aef9330c47437c0	Spectrum
Predicted GC-MS	Octacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7970000000-c94a43bb5bc46c5071cc	Spectrum
Predicted GC-MS	Octacosanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g0-9550000000-1dbd0ba0052b40b0cb0c	Spectrum
Predicted GC-MS	Octacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-004i-0020900000-38ac2a13b58f10f626f7	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-002b-0942700000-00dc2499f3a7191748fb	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00r2-8900000000-a826aa016c3aee7f3164	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0002900000-5053554af4cc5fc39835	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-3449400000-423526b92fd641c6bf0f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-7974000000-400dfc77ba97ac62ae00	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-aaf485cd3e6ba2507319	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-1003900000-b15c91e2c70889b2f209	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-2b4dc4a33e559f550131	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-3002900000-b5c62f7b0c138068c4ba	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9027600000-dda5ed1ff49b80af804a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-2badc125175359e5b85b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-b9024a8d18f6acb5ce37	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1000900000-0508eeb1764771afaf8a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9001100000-51b30ca86b20536752de	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		Spectrum