Livestock Metabolome Database: Showing metabocard for Palmitic acid (LMDB00101)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:42:23 UTC

Update Date

2016-07-20 20:50:42 UTC

Lmdb

LMDB00101

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palmitic acid

Description

Palmitic acid, or hexadecanoic acid is one of the most common saturated fatty acids found in animals and plants, a saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.(wikipedia) Biological Source: Occurs in the form of esters (glycerides) in oils and fats of vegetable and animal origin. Usually obtained from palm oil. Widely distributed in plants Use/Importance:. Palmitic acid is used in determination of water hardness Biological Use/Importance: Active ingredient of *Levovist*TM, used in echo enhancement in sonographic Doppler B-mode imaging. Ultrasound contrast medium (Dictionary of Organic Compounds).

Structure

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

Synonyms

Value	Source
1-Hexyldecanoic acid	ChEBI
1-Pentadecanecarboxylic acid	ChEBI
16:00	ChEBI
C16	ChEBI
C16 Fatty acid	ChEBI
C16:0	ChEBI
Cetylic acid	ChEBI
CH3-[CH2]14-COOH	ChEBI
FA 16:0	ChEBI
Hexadecanoate	ChEBI
Hexadecoic acid	ChEBI
Hexadecylic acid	ChEBI
Hexaectylic acid	ChEBI
N-Hexadecanoic acid	ChEBI
N-Hexadecoic acid	ChEBI
Palmitate	ChEBI
Palmitinic acid	ChEBI
Palmitinsaeure	ChEBI
Pentadecanecarboxylic acid	ChEBI
1-Hexyldecanoate	Generator
1-Pentadecanecarboxylate	Generator
Cetylate	Generator
Hexadecanoic acid	Generator
Hexadecoate	Generator
Hexadecylate	Generator
Hexaectylate	Generator
N-Hexadecanoate	Generator
N-Hexadecoate	Generator
Palmitinate	Generator
Pentadecanecarboxylate	Generator
Edenor C16	HMDB
Emersol 140	HMDB
Emersol 143	HMDB
Glycon p-45	HMDB
Hexadecanoate (N-C16:0)	HMDB
Hexadecanoic acid palmitic acid	HMDB
Hydrofol	HMDB
Hydrofol acid 1690	HMDB
Hystrene 8016	HMDB
Hystrene 9016	HMDB
Industrene 4516	HMDB
Kortacid 1698	HMDB
Loxiol ep 278	HMDB
Lunac p 95	HMDB
Lunac p 95KC	HMDB
Lunac p 98	HMDB
Palmitoate	HMDB
Palmitoic acid	HMDB
PAM	HMDB
PLM	HMDB
Prifac 2960	HMDB
Prifrac 2960	HMDB
Pristerene 4934	HMDB
Univol u332	HMDB
Acid, hexadecanoic	HMDB
Acid, palmitic	HMDB
FA(16:0)	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

hexadecanoic acid

Traditional Name

palmitic acid

CAS Registry Number

57-10-3

SMILES

CCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

InChI Key

IPCSVZSSVZVIGE-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:15756 )
straight-chain saturated fatty acid (CHEBI:15756 )
Straight chain fatty acids (C00249 )
Saturated fatty acids (C00249 )
Straight chain fatty acids (LMFA01010001 )

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	7.23	ALOGPS
logP	6.26	ChemAxon
logS	-5.8	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	14	ChemAxon
Refractivity	77.08 m³·mol⁻¹	ChemAxon
Polarizability	34.36 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)	splash10-014i-0901000000-51ee83f9462d25fa4045	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)	splash10-0100-9700000000-3d8b6cf4736afa482b57	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2901000000-fb423e89a78708021db1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9110000000-6d7f0dbe5b588850b941	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0901000000-51ee83f9462d25fa4045	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0100-9700000000-3d8b6cf4736afa482b57	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2901000000-fb423e89a78708021db1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2901000000-fb423e89a78708021db1	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1900000000-d7638a578d846871e670	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9610000000-f75185fa40c090817f46	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-022i-9440000000-7d3a81432d58729f9f98	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)	splash10-0a4i-0090000000-39c3a0e17432781e9760	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0a4i-0090000000-8ec1a6953701fc22ce27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0fba-9200000000-23c995bf81d5ef609489	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0abc-9110000000-12f1884d67998fb924a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004i-0091010000-6922411e48d747e592b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004i-0091010000-6922411e48d747e592b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0091010000-6922411e48d747e592b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0091010000-6922411e48d747e592b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0a4i-0091000000-4f6858c1cc0f04cbabf5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0a4i-0090000000-14e58eecd83ba52123c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0a4i-0090000000-c3f9f4d5c336137b7fcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0a4i-0090000000-47919da3faa8e0f52bbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0a4i-0090000000-fdd9e98416da12470fe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-26bb4965a56ab0e82b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06rj-5790000000-251700f3edf9a5af04cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9600000000-5b75a67e276017f221b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-26bb4965a56ab0e82b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06rj-5790000000-251700f3edf9a5af04cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9600000000-5b75a67e276017f221b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-e4a4200bd25f8fa480cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bti-1090000000-768a48058fc0a2d7a877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9320000000-c9714c7ffdc804bf9323	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-e4a4200bd25f8fa480cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bti-1090000000-768a48058fc0a2d7a877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9320000000-c9714c7ffdc804bf9323	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-06xx-9100000000-7ac9cd088cb9cb9f7560	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

Follicular Fluid
Milk
Muscle
Oocyte
Oocyte (zona-intact oocytes)
Plasma
Ruminal Fluid
Serum

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	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	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 but not Quantified	Not Applicable	Not Available	Bovine	20855010	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	5409465	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	101700 mg/kg	Not Available	Bovine	M.J. Abarghuei, Y...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	14168161	details
Milk	Detected and Quantified	117600 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	122900 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	126000 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	Caprine	14168161	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	5829180	details
Milk	Detected and Quantified	23.9 mol/100 mol	Not Available	Bovine	1779072	details
Milk	Detected and Quantified	23.9 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 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	243.0 +/- 35.0 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	0.02 +/- 0.01 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	0.03 +/- 0.01 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	0.03 +/- 0.011 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	0.04 +/- 0.015 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	0.027 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	0.028 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	0.029 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	0.036 uM	Not Available	Bovine	22959937	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	Laura Evans, Stua...	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