Livestock Metabolome Database: Showing metabocard for Stearic acid (LMDB00256)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:45:48 UTC

Update Date

2016-07-20 20:52:31 UTC

Lmdb

LMDB00256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stearic acid

Description

Stearic acid, also known as stearate or 18:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Stearic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Stearic acid is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
18:0	ChEBI
Acide octadecanoique	ChEBI
Acide stearique	ChEBI
C18:0	ChEBI
CH3-[CH2]16-COOH	ChEBI
N-Octadecanoic acid	ChEBI
Octadecansaeure	ChEBI
Octadecoic acid	ChEBI
Oktadekansaeure	ChEBI
Stearinsaeure	ChEBI
Stearate	Kegg
N-Octadecanoate	Generator
Octadecoate	Generator
Octadecanoic acid	HMDB
Octadecanoate	HMDB
1-Heptadecanecarboxylate	HMDB
1-Heptadecanecarboxylic acid	HMDB
Stearex beads	HMDB
Stearic acid cherry	HMDB
Stearophanate	HMDB
Stearophanic acid	HMDB
Calcium stearate	HMDB
Aluminum tristearate	HMDB
Ammonium stearate	HMDB
Zinc stearate	HMDB
Magnesium stearate	HMDB
Sodium stearate	HMDB
Aluminum monostearate	HMDB
FA(18:0)	HMDB

Chemical Formula

C₁₈H₃₆O₂

Average Molecular Weight

284.4772

Monoisotopic Molecular Weight

284.271530396

IUPAC Name

octadecanoic acid

Traditional Name

stearic acid

CAS Registry Number

57-11-4

SMILES

CCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

InChI Key

QIQXTHQIDYTFRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

long-chain fatty acid (CHEBI:28842 )
saturated fatty acid (CHEBI:28842 )
straight-chain saturated fatty acid (CHEBI:28842 )
Straight chain fatty acids (C01530 )
Saturated fatty acids (C01530 )
Straight chain fatty acids (LMFA01010018 )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	8.02	ALOGPS
logP	7.15	ChemAxon
logS	-6.6	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	16	ChemAxon
Refractivity	86.29 m³·mol⁻¹	ChemAxon
Polarizability	38.64 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	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)	splash10-0159-1900000000-9cc966384906cd35537d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-0900000000-b87a9955374d11966ba6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)	splash10-0100-9700000000-979da356343fa0697993	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2901000000-16194c704b7abd193647	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-06yo-9110000000-6f345827577cdc861aca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-075c-9220000000-207b53a511763954eb66	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-9cc966384906cd35537d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0900000000-b87a9955374d11966ba6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0100-9700000000-979da356343fa0697993	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2901000000-16194c704b7abd193647	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1900000000-d34fc01a79cc27a32080	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9540000000-c6c002443ac3a40dabdb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009l-9551000000-b9a196da32e6273fad4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-001i-0090000000-1368043827a20e28c172	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-001i-0090000000-5c3fa1d38cf3d0a38d74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004r-0791000000-10ab351997f48e512657	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004r-0791000000-10ab351997f48e512657	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004r-0791000000-10ab351997f48e512657	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-001i-0090000000-9441e6362046ae198384	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-001i-0090000000-f629b105972a0728beb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-001i-0090000000-fbf3f8e91badb0ec251d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-001i-0090000000-55efcdc9c7bfd521ef5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-00lr-0090000000-a702a9f469dbb513856a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-001i-0090000000-9441e6362046ae198384	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-001i-0090000000-fbf3f8e91badb0ec251d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0090000000-34a309d09cb2def46a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4690000000-f68e827f7ebccd80d5bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8920000000-2e865f09d760af582c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0090000000-34a309d09cb2def46a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4690000000-f68e827f7ebccd80d5bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8920000000-2e865f09d760af582c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-b3ce35f839a30b41c718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1090000000-bbb339a3dbe1b9ba0d54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9240000000-1b84b49819fa37fce1ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-b3ce35f839a30b41c718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1090000000-bbb339a3dbe1b9ba0d54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9240000000-1b84b49819fa37fce1ae	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0c03-9200000000-5dd52f837d56d80fa968	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Amniotic Fluid
Cheese
Follicular Fluid
Milk
Muscle
Oocyte
Oocyte (zona-intact oocytes)
Plasma
Ruminal Fluid
Serum
Urine
Yogurt

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Amniotic Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Cheese	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Follicular Fluid	Detected but not Quantified	Not Applicable	Not Available	Porcine	Warzych, E., Cies...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	20855010	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	5409465	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	14168161	details
Milk	Detected and Quantified	2900 mg/kg	Not Available	Bovine	M.J. Abarghuei, Y...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	14168161	details
Milk	Detected and Quantified	24100 mg/kg	Not Available	Bovine	M.J. Abarghuei, Y...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Equine	14168161	details
Milk	Detected and Quantified	28300 mg/kg	Not Available	Bovine	M.J. Abarghuei, Y...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Porcine	14168161	details
Milk	Detected and Quantified	34600 mg/kg	Not Available	Bovine	M.J. Abarghuei, Y...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	5829180	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	Park, Y. W; Juáre...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	Park, Y. W; Juáre...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	Kurt J. Boudonck,...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	Lawrence K. Cream...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	H. Steinshamn, R....	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	H. Steinshamn, R....	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	H. Steinshamn, R....	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Caprine	H. Steinshamn, R....	details
Milk	Detected and Quantified	7 mol/100 mol	Not Available	Bovine	1779072	details
Milk	Detected and Quantified	7 mol/100 mol	Not Available	Bovine	1779072	details
Muscle	Detected but not Quantified	Not Applicable	Not Available	Bovine	23871026	details
Oocyte	Detected but not Quantified	Not Applicable	Not Available	Ovine	10793638	details
Oocyte (zona-intact oocytes)	Detected but not Quantified	Not Applicable	Not Available	Bovine	10793638	details
Oocyte (zona-intact oocytes)	Detected but not Quantified	Not Applicable	Not Available	Porcine	10793638	details
Oocyte (zona-intact oocytes)	Detected but not Quantified	Not Applicable	Not Available	Porcine	10793638	details
Plasma	Detected and Quantified	0.021 +/- 0.011 uM	Not Available	Bovine	25875852	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	20647382	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	5409465	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	24070026	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	20231903	details
Ruminal Fluid	Detected and Quantified	186.0 +/- 27.0 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	23255817	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	22761248	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	Laura Evans, Stua...	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	25599412	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details
Yogurt	Detected but not Quantified	Not Applicable	Not Available	Ovine	22004605	details