Bovine Metabolome Database: Showing metabocard for TG(18:0/16:0/18:1(9Z)) (BMDB0062076)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:48:51 UTC

Update Date

2020-04-22 15:51:21 UTC

BMDB ID

BMDB0062076

Secondary Accession Numbers

BMDB62076

Metabolite Identification

Common Name

TG(18:0/16:0/18:1(9Z))

Description

TG(18:0/16:0/18:1(9Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:0/16:0/18:1(9Z)) is made up of one octadecanoyl(R1), one hexadecanoyl(R2), and one 9Z-octadecenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Octadecanoyl-2-hexadecanoyl-3-(9Z-octadecenoyl)-glycerol	HMDB
1-Stearoyl-2-palmitoyl-3-oleoyl-glycerol	HMDB
TAG(18:0/16:0/18:1)	HMDB
TAG(52:1)	HMDB
TG(18:0/16:0/18:1)	HMDB
TG(52:1)	HMDB
Tracylglycerol(18:0/16:0/18:1)	HMDB
Tracylglycerol(52:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(18:0/16:0/18:1(9Z))	Lipid Annotator

Chemical Formula

C₅₅H₁₀₄O₆

Average Molecular Weight

861.431

Monoisotopic Molecular Weight

860.783291069

IUPAC Name

(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

Traditional Name

(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1

InChI Key

WRXCJQWYSUUELD-FQUZZJBASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	20.34	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.71	ALOGPS
logP	20.34	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	260.81 m³·mol⁻¹	ChemAxon
Polarizability	116.27 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-2ce971e80c47cffae3df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2ce971e80c47cffae3df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000094030-866c7e14a69234a8c795	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0020094030-21d9b01f8bc4ec5c4638	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5350022390-aa9ce3915147c32c952b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9240110510-1f2876e14b3c8ccded5b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4193101000-49585070ed84523a421e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04k0-0090099090-315500b87109dac62419	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-0090053070-32dc7b17958ac217a71b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0093010000-71c7a895b253cc755b6f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1093010000-ccee4ee5c61f4bf61589	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 1779072	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 11556330	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0044729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99649138

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]
Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]

Showing metabocard for TG(18:0/16:0/18:1(9Z)) (BMDB0062076)

Structure for BMDB0062076 (TG(18:0/16:0/18:1(9Z)))