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Showing metabocard for L-Threoninol (HMDB0253919)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:49:18 UTC
Update Date2021-09-26 23:07:30 UTC
HMDB IDHMDB0253919
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-Threoninol
DescriptionL-Threoninol 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. Based on a literature review a significant number of articles have been published on L-Threoninol. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-threoninol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Threoninol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253919 (L-Threoninol)


  Mrv1652309112114492D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
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3D MOL for HMDB0253919 (L-Threoninol)

HMDB0253919
     RDKit          3D
L-Threoninol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0904   -0.2335    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.3701   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.7286   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.0609    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -1.5124    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    0.4557   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.0601    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.2272   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.0172    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.3362    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.0473   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.2763   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.2305    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -1.9707    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.8762   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    0.0365   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    1.5461   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.2091    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0253919 (L-Threoninol)


  Mrv1652309112114492D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253919

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3

> <INCHI_KEY>
MUVQIIBPDFTEKM-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.137

> <EXACT_MASS>
105.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.192125870419424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobutane-1,3-diol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.5293207946666665

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.360993899016687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.638062800999162

> <JCHEM_PKA_STRONGEST_BASIC>
9.296180617653079

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
26.592399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminobutane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253919 (L-Threoninol)

HMDB0253919
     RDKit          3D
L-Threoninol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0904   -0.2335    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.3701   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.7286   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.0609    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -1.5124    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    0.4557   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.0601    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.2272   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.0172    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.3362    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.0473   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.2763   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.2305    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -1.9707    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.8762   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    0.0365   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    1.5461   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.2091    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0253919 (L-Threoninol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0253919 (L-Threoninol)

COMPND    HMDB0253919
HETATM    1  C1  UNL     1       2.090  -0.234   0.264  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.886   0.370  -0.463  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.092   1.729  -0.520  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.321  -0.061   0.284  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.383  -1.512   0.245  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.624   0.456  -0.224  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.615  -0.060   0.649  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.024   0.227  -0.104  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.974   0.017   1.354  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.067  -1.336   0.147  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.916  -0.047  -1.491  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.305   2.276  -0.646  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.202   0.230   1.355  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.276  -1.971   0.888  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.370  -1.876  -0.731  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.868   0.037  -1.222  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.743   1.546  -0.165  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.507   0.209   0.376  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12
CONECT    4    5    6   13
CONECT    5   14   15
CONECT    6    7   16   17
CONECT    7   18
END
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SMILES for HMDB0253919 (L-Threoninol)

CC(O)C(N)CO
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INCHI for HMDB0253919 (L-Threoninol)

InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H11NO2
Average Molecular Weight105.137
Monoisotopic Molecular Weight105.078978598
IUPAC Name2-aminobutane-1,3-diol
Traditional Name2-aminobutane-1,3-diol
CAS Registry NumberNot Available
SMILES
CC(O)C(N)CO
InChI Identifier
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3
InChI KeyMUVQIIBPDFTEKM-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
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.4ALOGPS
logP-1.5ChemAxon
logS0.88ALOGPS
pKa (Strongest Acidic)14.64ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.59 m³·mol⁻¹ChemAxon
Polarizability11.19 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
DeepCCS[M+H]+126.73530932474
DeepCCS[M-H]-124.77730932474
DeepCCS[M-2H]-160.34330932474
DeepCCS[M+Na]+134.60430932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-131.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.8995 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid446.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid40.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid202.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid282.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid225.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)820.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid570.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid606.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid288.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate734.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA569.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water342.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-ThreoninolCC(O)C(N)CO1989.1Standard polar33892256
L-ThreoninolCC(O)C(N)CO978.2Standard non polar33892256
L-ThreoninolCC(O)C(N)CO1161.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Threoninol,3TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C1329.6Semi standard non polar33892256
L-Threoninol,3TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C1373.3Standard non polar33892256
L-Threoninol,3TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C1319.6Standard polar33892256
L-Threoninol,3TMS,isomer #2CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C1470.1Semi standard non polar33892256
L-Threoninol,3TMS,isomer #2CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C1420.1Standard non polar33892256
L-Threoninol,3TMS,isomer #2CC(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C1458.2Standard polar33892256
L-Threoninol,3TMS,isomer #3CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1489.9Semi standard non polar33892256
L-Threoninol,3TMS,isomer #3CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1446.8Standard non polar33892256
L-Threoninol,3TMS,isomer #3CC(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1475.8Standard polar33892256
L-Threoninol,4TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1566.6Semi standard non polar33892256
L-Threoninol,4TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1507.0Standard non polar33892256
L-Threoninol,4TMS,isomer #1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1347.4Standard polar33892256
L-Threoninol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1948.2Semi standard non polar33892256
L-Threoninol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2001.7Standard non polar33892256
L-Threoninol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1772.7Standard polar33892256
L-Threoninol,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2085.4Semi standard non polar33892256
L-Threoninol,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2072.8Standard non polar33892256
L-Threoninol,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1820.5Standard polar33892256
L-Threoninol,3TBDMS,isomer #3CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2072.8Semi standard non polar33892256
L-Threoninol,3TBDMS,isomer #3CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2091.3Standard non polar33892256
L-Threoninol,3TBDMS,isomer #3CC(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1845.2Standard polar33892256
L-Threoninol,4TBDMS,isomer #1CC(O[Si](C)(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)C2355.9Semi standard non polar33892256
L-Threoninol,4TBDMS,isomer #1CC(O[Si](C)(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)C2315.6Standard non polar33892256
L-Threoninol,4TBDMS,isomer #1CC(O[Si](C)(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)C1869.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4245518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5068681
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]