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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:50:21 UTC

Update Date

2021-09-07 17:05:32 UTC

HMDB ID

HMDB0032538

Secondary Accession Numbers

HMDB32538

Metabolite Identification

Common Name

Triethanolamine

Description

Triethanolamine, also known as H3TEA or trolamine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. A 2009 study stated that patch test reactions reveal a slight irritant potential instead of a true allergic response in several cases, and also indicated the risk of skin sensitization to TEOA seems to be very low. Triethanolamine is a drug. Triethanolamine is a potentially toxic compound. Triethanolamine aka Trolamine (abbr. as TEOA to distinguish it from TEA which is for triethylamine) is a viscous organic compound that is both a tertiary amine and a triol. TEOA is used to provide a sensitivity boost to silver-halide-based holograms, and also as a swelling agent to color shift holograms. Approximately 150,000 tonnes were produced in 1999.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI

https://cactus.nci.nih.gov/chemical/structure/OCCN(CCO)CCO/file?format=sdf&ge...
 OpenBabel09142113243D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:24})
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.0686    1.3918   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    1.8109    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    0.6202    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.2829   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.7664   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.7594   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.0694    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3703   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.4865    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.8206    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    2.1115   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    2.1948   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.5951    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.9780    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.0840    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.0766   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -1.2607   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -2.2252   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.5273    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.6384    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.2231   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.3654   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.0404   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.0123    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8235    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
$$$$

COMPND    https://cactus.nci.nih.gov/chemical/structure/OCCN(CCO)CCO/file?format=sdf&ge... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  O   UNL     1      -2.069   1.392  -0.343  1.00  0.00           O  
HETATM    2  C   UNL     1      -0.833   1.811   0.239  1.00  0.00           C  
HETATM    3  C   UNL     1      -0.165   0.620   0.929  1.00  0.00           C  
HETATM    4  N   UNL     1       0.395  -0.283  -0.085  1.00  0.00           N  
HETATM    5  C   UNL     1      -0.652  -0.766  -0.995  1.00  0.00           C  
HETATM    6  C   UNL     1      -1.551  -1.759  -0.256  1.00  0.00           C  
HETATM    7  O   UNL     1      -2.298  -1.069   0.748  1.00  0.00           O  
HETATM    8  C   UNL     1       1.480   0.370  -0.831  1.00  0.00           C  
HETATM    9  C   UNL     1       2.715   0.486   0.064  1.00  0.00           C  
HETATM   10  O   UNL     1       3.196  -0.821   0.385  1.00  0.00           O  
HETATM   11  H   UNL     1      -2.584   2.111  -0.732  1.00  0.00           H  
HETATM   12  H   UNL     1      -0.175   2.195  -0.541  1.00  0.00           H  
HETATM   13  H   UNL     1      -1.024   2.595   0.972  1.00  0.00           H  
HETATM   14  H   UNL     1       0.635   0.978   1.578  1.00  0.00           H  
HETATM   15  H   UNL     1      -0.903   0.084   1.525  1.00  0.00           H  
HETATM   16  H   UNL     1      -1.250   0.077  -1.341  1.00  0.00           H  
HETATM   17  H   UNL     1      -0.191  -1.261  -1.850  1.00  0.00           H  
HETATM   18  H   UNL     1      -2.237  -2.225  -0.963  1.00  0.00           H  
HETATM   19  H   UNL     1      -0.936  -2.527   0.213  1.00  0.00           H  
HETATM   20  H   UNL     1      -2.892  -1.638   1.258  1.00  0.00           H  
HETATM   21  H   UNL     1       1.723  -0.223  -1.712  1.00  0.00           H  
HETATM   22  H   UNL     1       1.160   1.365  -1.140  1.00  0.00           H  
HETATM   23  H   UNL     1       3.493   1.040  -0.461  1.00  0.00           H  
HETATM   24  H   UNL     1       2.452   1.012   0.982  1.00  0.00           H  
HETATM   25  H   UNL     1       3.980  -0.824   0.951  1.00  0.00           H  
CONECT    1    2   11                                                 
CONECT    2    1    3   12   13                                       
CONECT    3    2    4   14   15                                       
CONECT    4    3    5    8                                            
CONECT    5    4    6   16   17                                       
CONECT    6    5    7   18   19                                       
CONECT    7    6   20                                                 
CONECT    8    4    9   21   22                                       
CONECT    9    8   10   23   24                                       
CONECT   10    9   25                                                 
CONECT   11    1                                                      
CONECT   12    2                                                      
CONECT   13    2                                                      
CONECT   14    3                                                      
CONECT   15    3                                                      
CONECT   16    5                                                      
CONECT   17    5                                                      
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    8                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
MASTER        0    0    0    0    0    0    0    0   25    0   25    0
END

https://cactus.nci.nih.gov/chemical/structure/OCCN(CCO)CCO/file?format=sdf&ge...
 OpenBabel09142113243D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:24})
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.0686    1.3918   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    1.8109    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    0.6202    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.2829   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.7664   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -1.7594   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.0694    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3703   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.4865    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.8206    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    2.1115   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    2.1948   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.5951    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.9780    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.0840    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.0766   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -1.2607   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -2.2252   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.5273    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.6384    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.2231   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.3654   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.0404   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.0123    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8235    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',2''-NITRILOTRIETHANOL	ChEBI
2,2',2''-Nitrilotris(ethanol)	ChEBI
H3Tea	ChEBI
N(CH2CH2OH)3	ChEBI
Nitrilo-2,2',2''-triethanol	ChEBI
Nitrilotriethanol	ChEBI
TEA	ChEBI
Tris(2-hydroxyethyl)amine	ChEBI
Tris(beta-hydroxyethyl)amine	ChEBI
Trolamine	ChEBI
Mobisy	Kegg
Tris(b-hydroxyethyl)amine	Generator
Tris(β-hydroxyethyl)amine	Generator
2,2', 2''-Nitrilotriethanol	HMDB
2,2',2"-nitrilotriethanol	HMDB
2,2',2''-Nitrilotri-ethanol	HMDB
2,2',2''-Nitrilotris-ethanol	HMDB
2,2',2''-Nitrilotrisethanol	HMDB
2,2',2''-Nitrilotris[ethanol]	HMDB
2,2',2''-Trihydroxy-triethylamine	HMDB
2,2',2''-Trihydroxytriethylamine	HMDB
2,2',2'-Nitrilotriethanol	HMDB
2,2',2'-Nitrilotris-ethanol	HMDB
2,2',2-Nitrilotriethanol	HMDB
2,2',2-Nitrilotris(ethanol)	HMDB
2,2',2Quot -nitrilotriethanol	HMDB
2,2'2''-Nitrilotris-ethanol	HMDB
2,2,2-Nitrilotriethanol	HMDB
637-39-8 (Unspecified hydrochloride)	HMDB
7376-31-0 (Unspecified sulfate salt)	HMDB
7376-31-0 (Unspecified sulphate salt)	HMDB
Alkano	HMDB
Alkanolamine 244	HMDB
BTB	HMDB
Cerumenex	HMDB
Daltogen	HMDB
Ethanol, 2,2',2''-nitrilotris-, homopolymer	HMDB
Mobisyl	HMDB
Nitrilo-2,2',2quot -triethanol	HMDB
Nitrilotris(ethanol)	HMDB
Poly(triethanolamine) ether	HMDB
Sodium isa	HMDB
Sterolamide	HMDB
Sting-kill	HMDB
Tea (amino alcohol)	HMDB
TEOA	HMDB
Thiofaco T-35	HMDB
Tri(hydroxyethyl)amine	HMDB
Triaethanolamin-NG	HMDB
Triethanolamin	HMDB
Triethanolamin-NG	HMDB
Triethanolamine condensate polymer	HMDB
Triethanolamine homopolymer	HMDB
Triethylolamine	HMDB
Trihydroxyethylamine	HMDB
Trihydroxytriethylamine	HMDB
Tris(2-hydroxyethyl) amine	HMDB
Tris(beta -hydroxyethyl)amine	HMDB
Tris(hydroxyethyl)amine	HMDB
Trola	HMDB
Trolamine (NF)	HMDB
Triethanolamine acetate	HMDB
Triethanolamine hydrochloride	HMDB
Triethanolamine iodohydrate	HMDB
Triethanolamine sulfate	HMDB
Triethanolamine citrate	HMDB
Triethanolamine titanium salt	HMDB
Triethanolamine citrate (1:1)	HMDB
Triethanolamine maleate	HMDB
Triethanolamine phosphate	HMDB
Triethanolamine tartrate (1:1), (R-(r,r))-isomer	HMDB
Triethanolammonium chloride	HMDB
Triethanolamine copper salt	HMDB
Triethanolamine sulfate (2:1)	HMDB
Triethanolamine sulfite (1:1)	HMDB

Chemical Formula

C₆H₁₅NO₃

Average Molecular Weight

149.1882

Monoisotopic Molecular Weight

149.105193351

IUPAC Name

2-[bis(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

triethanolamine

CAS Registry Number

102-71-6

SMILES

OCCN(CCO)CCO

InChI Identifier

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

InChI Key

GSEJCLTVZPLZKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:28621 )
amino alcohol (CHEBI:28621 )

Ontology

Personal care product

Biological location:

Tissue and substructures:

Placenta

Biofluid and excreta:

Sweat

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	20.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
LogP	-1.00	Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	497 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.86 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Collision Cross Sections

Name	Adduct	Type	Data Source	Value	Reference
DarkChem	[M+H]+	Predicted	Not Available	131.162	31661259
DarkChem	[M-H]-	Predicted	Not Available	127.221	31661259

Retention Indices

Underivatized

Not Available

Derivatized

Derivative	Value	Reference
Triethanolamine,1TMS,#1	1494.8766	https://arxiv.org/abs/1905.12712
Triethanolamine,2TMS,#1	1558.1703	https://arxiv.org/abs/1905.12712
Triethanolamine,3TMS,#1	1649.1079	https://arxiv.org/abs/1905.12712
Triethanolamine,1TBDMS,#1	1720.2169	https://arxiv.org/abs/1905.12712
Triethanolamine,2TBDMS,#1	2017.3496	https://arxiv.org/abs/1905.12712
Triethanolamine,3TBDMS,#1	2315.1248	https://arxiv.org/abs/1905.12712

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9800000000-98de38ceda39aaf45b22	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03di-1970000000-1cdc1ba11e5a386f1352	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-015j-8900000000-5fc1298b8ec2e7f10e7c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0ir0-6391000000-838d443b02ca677fd1e6	2017-10-06	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-066r-9400000000-4742c6b283ff3c63f5cf	2014-09-20	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-0c50692a60886d3a9842	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ue9-3900000000-2610bf9e1d6b422b2581	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9100000000-ad4771662a2213681b1c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dl-9000000000-3099cf0c685e5aa6736f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-006w-9000000000-d387d0ee743aefe8efec	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006w-9000000000-91c4f38d178bece0a215	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-1ec559c373553cf9e682	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-d753303481ced16e9306	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-1261e0cc2f3543cd4145	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-f63e326d732966e5f5cc	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-8775afda0458474bd80c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0050f6f0702985876af3	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ca2aa12d755f3b370137	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-2b587564dc84bdc0bc33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pa-9300000000-57766f4027077ecafb7e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b274020e58b6ef8d982c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-c82995f1eed61c2b1729	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdo-9300000000-db20818734acbebe5241	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-67c8bd04b17ea1ae5dcf	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1900000000-3fdb5cb1f4f838e493be	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-497aac774da51dfe8d7b	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-3e1a83e8a510c579d29c	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uea-2900000000-83a9d6877388771fec3f	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7386372ce29fe935c560	2021-09-08	View Spectrum

NMR

Spectrum Type	Description	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	2014-09-23	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Saliva
Sweat

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Sweat	Detected but not Quantified	Not Quantified	Adult	Both	Normal	26755145	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Attachment loss	31026179	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Periodontal Probing Depth	31026179	details
Sweat	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	screen-positive CF	Adriana Nori...	details

Associated Disorders and Diseases

Disease References

Attachment loss
Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Cystic fibrosis
Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]

Associated OMIM IDs

219700 (Cystic fibrosis)

External Links

DrugBank ID

DB13747

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010410

KNApSAcK ID

Not Available

Chemspider ID

13835630

KEGG Compound ID

C06771

BioCyc ID

CPD0-2459

BiGG ID

Not Available

Wikipedia Link

Triethanolamine

METLIN ID

Not Available

PubChem Compound

7618

PDB ID

Not Available

ChEBI ID

28621

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Triethanolamine (HMDB0032538)

MOL for HMDB0032538 (Triethanolamine)

3D MOL for HMDB0032538 (Triethanolamine)

3D SDF for HMDB0032538 (Triethanolamine)

3D-SDF for HMDB0032538 (Triethanolamine)

PDB for HMDB0032538 (Triethanolamine)

3D PDB for HMDB0032538 (Triethanolamine)

SMILES for HMDB0032538 (Triethanolamine)

INCHI for HMDB0032538 (Triethanolamine)

Structure for HMDB0032538 (Triethanolamine)

3D Structure for HMDB0032538 (Triethanolamine)

Collision Cross Sections

Retention Indices

Underivatized

Derivatized

GC-MS

LC-MS/MS

NMR