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Showing metabocard for Butoxyacetic acid (HMDB0041844)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:42:18 UTC
Update Date2023-02-21 17:28:59 UTC
HMDB IDHMDB0041844
Secondary Accession Numbers
  • HMDB41844
Metabolite Identification
Common NameButoxyacetic acid
DescriptionButoxyacetic acid, also known as butoxyacetate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Butoxyacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make butoxyacetic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butoxyacetic acid.
Structure
Data?1677000539
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041844 (Butoxyacetic acid)


  Mrv1652304062013062D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041844 (Butoxyacetic acid)

HMDB0041844
     RDKit          3D
Butoxyacetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.3124    0.6392    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.0411    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2038   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.3651   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.2788   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.3351   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.2362    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.1655    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2697    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1167    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.8231   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.5700    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.5928    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0196    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.2260   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.4262   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.2335   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.4375   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.4063    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2836   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.8831    1.6034 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0041844 (Butoxyacetic acid)


  Mrv1652304062013062D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041844

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <INCHI_KEY>
AJQOASGWDCBKCJ-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.3264356796798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butoxyacetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.9264317580000001

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303533098102828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192826838690125

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.9707

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041844 (Butoxyacetic acid)

HMDB0041844
     RDKit          3D
Butoxyacetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.3124    0.6392    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.0411    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2038   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.3651   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.2788   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.3351   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.2362    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.1655    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2697    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1167    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.8231   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.5700    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.5928    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0196    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.2260   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.4262   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.2335   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.4375   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.4063    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2836   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.8831    1.6034 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0041844 (Butoxyacetic acid)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644   2.104   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      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0041844 (Butoxyacetic acid)

COMPND    HMDB0041844
HETATM    1  C1  UNL     1      -3.312   0.639   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.910   0.041   0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.265   0.204  -0.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.133  -0.365  -0.942  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.949   0.279  -0.001  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.196  -0.335  -0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.183   0.236   0.830  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.911   1.165   1.622  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.474  -0.270   0.846  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.017  -0.117   0.771  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.631   0.823  -0.696  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.370   1.570   0.950  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.318   0.593   1.193  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.952  -1.020   0.702  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.319   1.226  -1.304  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.861  -0.426  -1.644  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.637  -0.234  -1.919  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.162  -1.438  -0.710  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.048  -1.406   0.145  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.496  -0.284  -1.161  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.767  -0.883   1.603  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT    9   21
END
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SMILES for HMDB0041844 (Butoxyacetic acid)

CCCCOCC(O)=O
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INCHI for HMDB0041844 (Butoxyacetic acid)

InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ButoxyacetateGenerator
2-Butoxyacetic acidHMDB
N-Butoxyacetic acid, sodium saltHMDB
N-Butoxyacetic acidHMDB
2-ButoxyacetateHMDB
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name2-butoxyacetic acid
Traditional Namebutoxyacetic acid
CAS Registry Number2516-93-0
SMILES
CCCCOCC(O)=O
InChI Identifier
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChI KeyAJQOASGWDCBKCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility28.3 g/LALOGPS
logP0.93ALOGPS
logP0.93ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity32.97 m³·mol⁻¹ChemAxon
Polarizability14.33 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]+127.30931661259
DarkChem[M-H]-124.231661259
DeepCCS[M+H]+139.68930932474
DeepCCS[M-H]-136.87530932474
DeepCCS[M-2H]-173.43130932474
DeepCCS[M+Na]+148.26130932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-136.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.77 minutes32390414
Predicted by Siyang on May 30, 202211.1346 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid38.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1525.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid349.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid222.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid122.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid411.5 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 Acid507.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid852.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid329.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1114.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid288.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate422.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA274.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water97.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butoxyacetic acidCCCCOCC(O)=O1849.4Standard polar33892256
Butoxyacetic acidCCCCOCC(O)=O1030.5Standard non polar33892256
Butoxyacetic acidCCCCOCC(O)=O1086.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Butoxyacetic acid,1TMS,isomer #1CCCCOCC(=O)O[Si](C)(C)C1155.4Semi standard non polar33892256
Butoxyacetic acid,1TBDMS,isomer #1CCCCOCC(=O)O[Si](C)(C)C(C)(C)C1365.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butoxyacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-9ce2fd65cca614023ade2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butoxyacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-06g3-9300000000-11a48ee7a0ebe148e9c62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butoxyacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 10V, Positive-QTOFsplash10-001i-2900000000-9ae4c833d776db6291b22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 20V, Positive-QTOFsplash10-0a4i-9300000000-ab5dccb968b69d87c4d12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-4739dcef7e0e1dcdb30d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 10V, Negative-QTOFsplash10-001i-3900000000-6b7fa5d69bd1d5e39f832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 20V, Negative-QTOFsplash10-001i-9600000000-76d2996322ce478b43392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 40V, Negative-QTOFsplash10-0a6r-9000000000-32d854fda4dadb5471ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 10V, Positive-QTOFsplash10-0a4i-9000000000-c71907f59c48e982ade72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-2aa89fc8d25a42be7bfa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-7136db01cbedf12851a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 10V, Negative-QTOFsplash10-03di-6900000000-08612ee7c0e79e5280ec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 20V, Negative-QTOFsplash10-0bta-9600000000-c8f75a1e5327fe89073e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butoxyacetic acid 40V, Negative-QTOFsplash10-004i-9000000000-3117d1006d3f5a80a37d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111674
KNApSAcK IDNot Available
Chemspider ID38273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41958
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 ReferencesNot Available