Bovine Metabolome Database: Showing metabocard for Octacosanoic acid (BMDB0002348)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:54:24 UTC

Update Date

2020-05-11 20:02:39 UTC

BMDB ID

BMDB0002348

Secondary Accession Numbers

BMDB02348

Metabolite Identification

Common Name

Octacosanoic acid

Description

Octacosanoic acid, also known as 1-octacosanoate or CH3-[CH2]26-COOH, 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. Based on a literature review a small amount of articles have been published on Octacosanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Octacosanoic acid	ChEBI
CH3-[CH2]26-COOH	ChEBI
Montanic acid	ChEBI
N-Octacosanoic acid	ChEBI
N-Octaeicosanoic acid	ChEBI
Octacosancarbonsaeure	ChEBI
Octacosansaeure	ChEBI
Octacosoic acid	ChEBI
Octaeicosanoic acid	ChEBI
1-Octacosanoate	Generator
Montanate	Generator
N-Octacosanoate	Generator
N-Octaeicosanoate	Generator
Octacosoate	Generator
Octaeicosanoate	Generator
Octacosanoate	Generator
Octacosanoic acid, 1-2 calcium salt	MeSH, HMDB
Octacosanoic acid	MeSH

Chemical Formula

C₂₈H₅₆O₂

Average Molecular Weight

424.743

Monoisotopic Molecular Weight

424.428031036

IUPAC Name

octacosanoic acid

Traditional Name

octacosanoic acid

CAS Registry Number

506-48-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

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

Chemical Taxonomy

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

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	90.9 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	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)	splash10-015a-1900000000-58c72f07b64a0561338d	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-3900100000-34225aef9330c47437c0	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-015a-1900000000-58c72f07b64a0561338d	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-3900100000-34225aef9330c47437c0	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7970000000-c94a43bb5bc46c5071cc	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-1dbd0ba0052b40b0cb0c	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, Positive (Annotated)	splash10-004i-0020900000-38ac2a13b58f10f626f7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-002b-0942700000-00dc2499f3a7191748fb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00r2-8900000000-a826aa016c3aee7f3164	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0002900000-5053554af4cc5fc39835	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-3449400000-423526b92fd641c6bf0f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-7974000000-400dfc77ba97ac62ae00	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-aaf485cd3e6ba2507319	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-1003900000-b15c91e2c70889b2f209	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-2b4dc4a33e559f550131	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-3002900000-b5c62f7b0c138068c4ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9027600000-dda5ed1ff49b80af804a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-2badc125175359e5b85b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-b9024a8d18f6acb5ce37	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1000900000-0508eeb1764771afaf8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9001100000-51b30ca86b20536752de	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9200100000-a1e6c74a1e455906fd84	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer