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Showing metabocard for Tromethamine (HMDB0240288)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:54:57 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240288
Secondary Accession NumbersNone
Metabolite Identification
Common NameTromethamine
DescriptionTromethamine, also known as trometamol or tham, 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. Tromethamine is a drug which is used for the prevention and correction of metabolic acidosis. Tromethamine exists as a solid, soluble (in water), and a very weakly acidic compound (based on its pKa). Tromethamine is also a parent compound for other transformation products, including but not limited to, bis-tris, bis-tris propane, and N-tris(hydroxymethyl)methylglycine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240288 (Tromethamine)


  Mrv1652306071803342D          

  8  7  0  0  1  0            999 V2000
    1.5836    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0240288 (Tromethamine)

HMDB0240288
     RDKit          3D
Tromethamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0748    0.1896    1.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.0511    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -1.3067   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.4653    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.1666   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.0456   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.1297   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.8489    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.4272    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.3609    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -2.0526    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -1.5355   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.3162   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    2.1158   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.2418    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    1.7620   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    1.1561   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.0406   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -1.0806   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0240288 (Tromethamine)


  Mrv1652306071803342D          

  8  7  0  0  1  0            999 V2000
    1.5836    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240288

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <INCHI_KEY>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3

> <MOLECULAR_WEIGHT>
121.135

> <EXACT_MASS>
121.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.020503151983146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.7122291176666664

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.735411337524845

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.16415600582405

> <JCHEM_PKA_STRONGEST_BASIC>
8.953961646231539

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
28.3555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris buffer

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240288 (Tromethamine)

HMDB0240288
     RDKit          3D
Tromethamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0748    0.1896    1.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.0511    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -1.3067   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.4653    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.1666   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.0456   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.1297   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.8489    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.4272    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.3609    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -2.0526    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -1.5355   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.3162   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    2.1158   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.2418    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    1.7620   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    1.1561   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.0406   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -1.0806   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0240288 (Tromethamine)

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  O   UNK     0       2.956   0.167   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.623  -0.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.205   0.083   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.059   1.500   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.045   0.937   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.379   0.167   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.565  -1.250   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.021  -1.167   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0240288 (Tromethamine)

COMPND    HMDB0240288
HETATM    1  N1  UNL     1       0.075   0.190   1.719  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.039   0.051   0.317  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.533  -1.307  -0.020  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.818  -1.465   0.473  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.757   1.167  -0.317  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.804   1.046  -1.710  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.443   0.130  -0.242  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.279  -0.849   0.246  1.00  0.00           O  
HETATM    9  H1  UNL     1       0.953   0.427   2.160  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.790   0.361   2.214  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.115  -2.053   0.523  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.504  -1.536  -1.099  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.469  -1.316  -0.264  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.225   2.116  -0.098  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.772   1.242   0.123  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.370   1.762  -2.056  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.852   1.156  -0.146  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.342  -0.041  -1.349  1.00  0.00           H  
HETATM   19  H11 UNL     1       2.943  -1.081  -0.476  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    5    7
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6   14   15
CONECT    6   16
CONECT    7    8   17   18
CONECT    8   19
END
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SMILES for HMDB0240288 (Tromethamine)

NC(CO)(CO)CO
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INCHI for HMDB0240288 (Tromethamine)

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1,1-Tris(hydroxymethyl)methanamineChEBI
2-Amino-2-(hydroxymethyl)-1,3-propanediolChEBI
Aminotris(hydroxymethyl)methaneChEBI
THAMChEBI
Tris aminoChEBI
Tris baseChEBI
Tris bufferChEBI
Tris(hydroxymethyl)aminomethaneChEBI
Tris-baseChEBI
TrizmaChEBI
TrometamolChEBI
Abbott brand OF trometamolHMDB
Tris-MG(II)-KCL bufferHMDB
TrisamineHMDB
Trometamol abbott brandHMDB
Tri(hydroxymethyl)aminomethaneHMDB
Tris-magnesium(II)-potassium chloride bufferHMDB
TromethamineChEBI
Chemical FormulaC4H11NO3
Average Molecular Weight121.135
Monoisotopic Molecular Weight121.073893223
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol
Traditional Nametris buffer
CAS Registry Number77-86-1
SMILES
NC(CO)(CO)CO
InChI Identifier
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
InChI KeyLENZDBCJOHFCAS-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2.7ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)8.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.36 m³·mol⁻¹ChemAxon
Polarizability12.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.62831661259
DarkChem[M-H]-118.68431661259
DeepCCS[M+H]+129.05530932474
DeepCCS[M-H]-127.05330932474
DeepCCS[M-2H]-162.70830932474
DeepCCS[M+Na]+137.35730932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-120.432859911
AllCCS[M+Na-2H]-123.732859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TromethamineNC(CO)(CO)CO2405.8Standard polar33892256
TromethamineNC(CO)(CO)CO1645.8Standard non polar33892256
TromethamineNC(CO)(CO)CO1328.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tromethamine,1TMS,isomer #1C[Si](C)(C)OCC(N)(CO)CO1376.4Semi standard non polar33892256
Tromethamine,1TMS,isomer #2C[Si](C)(C)NC(CO)(CO)CO1425.6Semi standard non polar33892256
Tromethamine,2TMS,isomer #1C[Si](C)(C)OCC(N)(CO)CO[Si](C)(C)C1440.7Semi standard non polar33892256
Tromethamine,2TMS,isomer #2C[Si](C)(C)NC(CO)(CO)CO[Si](C)(C)C1525.5Semi standard non polar33892256
Tromethamine,2TMS,isomer #3C[Si](C)(C)N(C(CO)(CO)CO)[Si](C)(C)C1606.1Semi standard non polar33892256
Tromethamine,3TMS,isomer #1C[Si](C)(C)OCC(N)(CO[Si](C)(C)C)CO[Si](C)(C)C1402.2Semi standard non polar33892256
Tromethamine,3TMS,isomer #2C[Si](C)(C)NC(CO)(CO[Si](C)(C)C)CO[Si](C)(C)C1513.9Semi standard non polar33892256
Tromethamine,3TMS,isomer #3C[Si](C)(C)OCC(CO)(CO)N([Si](C)(C)C)[Si](C)(C)C1645.3Semi standard non polar33892256
Tromethamine,4TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)(CO[Si](C)(C)C)CO[Si](C)(C)C1501.8Semi standard non polar33892256
Tromethamine,4TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)(CO[Si](C)(C)C)CO[Si](C)(C)C1637.7Standard non polar33892256
Tromethamine,4TMS,isomer #1C[Si](C)(C)NC(CO[Si](C)(C)C)(CO[Si](C)(C)C)CO[Si](C)(C)C1454.6Standard polar33892256
Tromethamine,4TMS,isomer #2C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1663.5Semi standard non polar33892256
Tromethamine,4TMS,isomer #2C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1699.8Standard non polar33892256
Tromethamine,4TMS,isomer #2C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1609.2Standard polar33892256
Tromethamine,5TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1733.5Semi standard non polar33892256
Tromethamine,5TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1756.3Standard non polar33892256
Tromethamine,5TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1523.7Standard polar33892256
Tromethamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N)(CO)CO1595.8Semi standard non polar33892256
Tromethamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CO)(CO)CO1652.2Semi standard non polar33892256
Tromethamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N)(CO)CO[Si](C)(C)C(C)(C)C1875.7Semi standard non polar33892256
Tromethamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CO)(CO)CO[Si](C)(C)C(C)(C)C1959.2Semi standard non polar33892256
Tromethamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CO)(CO)CO)[Si](C)(C)C(C)(C)C2011.6Semi standard non polar33892256
Tromethamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2094.5Semi standard non polar33892256
Tromethamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CO)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2158.9Semi standard non polar33892256
Tromethamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2275.0Semi standard non polar33892256
Tromethamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2358.9Semi standard non polar33892256
Tromethamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2350.6Standard non polar33892256
Tromethamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C2015.3Standard polar33892256
Tromethamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2518.2Semi standard non polar33892256
Tromethamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2450.9Standard non polar33892256
Tromethamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2068.9Standard polar33892256
Tromethamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2751.2Semi standard non polar33892256
Tromethamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.2Standard non polar33892256
Tromethamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2122.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tromethamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tromethamine LC-ESI-QQ , positive-QTOFsplash10-00di-0900000000-53da6b0f35ab1e8e8a572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tromethamine LC-ESI-QQ , positive-QTOFsplash10-0pi0-7900000000-244b89c0e2e656701b1d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tromethamine LC-ESI-QQ , positive-QTOFsplash10-0a4i-9000000000-a468801012da982d3bac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tromethamine LC-ESI-QQ , positive-QTOFsplash10-0a4i-9000000000-eb66f99d48d2027e0fb22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tromethamine LC-ESI-QQ , positive-QTOFsplash10-0a4i-9000000000-2983a91b4350760fab442017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 10V, Positive-QTOFsplash10-0fk9-0900000000-c64bd0d2f6c5608c09e52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 20V, Positive-QTOFsplash10-0uk9-6900000000-44de8033a7a056dc24ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 40V, Positive-QTOFsplash10-0fe0-9300000000-a8ccfe370848b7e108ad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 10V, Negative-QTOFsplash10-00di-0900000000-df38f1b52446e14dbd932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 20V, Negative-QTOFsplash10-0fk9-3900000000-4d2e293d7b424b491edf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 40V, Negative-QTOFsplash10-0fk9-9300000000-b0a81d028f53b619ac9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 10V, Negative-QTOFsplash10-00di-2900000000-a5c253b5e28f2b4187fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 20V, Negative-QTOFsplash10-0fk9-3900000000-019fc9fc6efec99b1ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 40V, Negative-QTOFsplash10-0ap0-9200000000-b1438fba7875ed5e94542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 10V, Positive-QTOFsplash10-0fk9-2900000000-f2b1659d84f26e6898052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 20V, Positive-QTOFsplash10-00di-9000000000-4e0879a500a3f361f3602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tromethamine 40V, Positive-QTOFsplash10-00di-9000000000-721b3b24e79a0cca569c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03754
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6257
KEGG Compound IDC07182
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTris
METLIN IDNot Available
PubChem Compound6503
PDB IDNot Available
ChEBI ID9754
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1295381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]