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Showing metabocard for Arabinonic acid (HMDB0000539)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:55 UTC
HMDB IDHMDB0000539
Secondary Accession Numbers
  • HMDB00539
Metabolite Identification
Common NameArabinonic acid
DescriptionArabinonic acid, also known as D-arabinonate or arabate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Arabinonic 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 arabinonic acid a potential biomarker for the consumption of these foods. Arabinonic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Arabinonic acid.
Structure
Data?1676999695
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000539 (Arabinonic acid)


  Mrv1652307171917592D          

 11 10  0  0  0  0            999 V2000
   -3.4819    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7674   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.2116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0530    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.2008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6240    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  6  0  0  0
  4  5  1  6  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  8 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0000539 (Arabinonic acid)

HMDB0000539
     RDKit          3D
Arabinonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8127   -1.4384    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5110    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.2967   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.3123    0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4919    1.2307   -0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -0.4750    0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1006   -1.1572   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5086    0.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9178    1.1633    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.1895    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.8098    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.4175   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.9062    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    0.8667   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.2422    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.8257   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.2101   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.4272    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.8249    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.7345   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.8427   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
  4 13  1  1
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0000539 (Arabinonic acid)


  Mrv1652307171917592D          

 11 10  0  0  0  0            999 V2000
   -3.4819    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7674   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.2116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0530    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.2008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6240    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  6  0  0  0
  4  5  1  6  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  8 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000539

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1

> <INCHI_KEY>
QXKAIJAYHKCRRA-JJYYJPOSSA-N

> <FORMULA>
C5H10O6

> <MOLECULAR_WEIGHT>
166.1293

> <EXACT_MASS>
166.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.376734997634333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-2.7794093686666668

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.768659694136133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3931398115505433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974562302797298

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
32.308499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arabinonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000539 (Arabinonic acid)

HMDB0000539
     RDKit          3D
Arabinonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8127   -1.4384    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5110    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.2967   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.3123    0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4919    1.2307   -0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -0.4750    0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1006   -1.1572   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5086    0.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9178    1.1633    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.1895    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.8098    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.4175   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.9062    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    0.8667   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.2422    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.8257   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.2101   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.4272    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.8249    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.7345   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.8427   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
  4 13  1  1
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0000539 (Arabinonic acid)

HEADER    PROTEIN                                 17-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-19         0                                  
HETATM    1  C   UNK     0      -6.500   0.395   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.833  -0.375   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -6.500   1.935   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.166  -0.375   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.166  -1.915   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.832   0.395   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.832   1.935   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.499  -0.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.165   0.395   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.169  -0.375   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.499  -1.915   0.000  0.00  0.00           O+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000539 (Arabinonic acid)

COMPND    HMDB0000539
HETATM    1  O1  UNL     1       2.813  -1.438   1.123  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.602  -0.511   0.286  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.602  -0.297  -0.647  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.399   0.312   0.260  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.492   1.231  -0.781  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.129  -0.475   0.044  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.101  -1.157  -1.150  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.018   0.509   0.146  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.918   1.163   1.391  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.360  -0.189   0.149  1.00  0.00           C  
HETATM   11  O6  UNL     1      -3.329   0.810   0.308  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.322   0.418  -0.544  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.268   0.906   1.189  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.111   0.867  -1.618  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.066  -1.242   0.860  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.621  -1.826  -1.108  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.920   1.210  -0.696  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.831   0.427   2.064  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.412  -0.825   1.052  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.539  -0.735  -0.788  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.955   0.843  -0.449  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    6   13
CONECT    5   14
CONECT    6    7    8   15
CONECT    7   16
CONECT    8    9   10   17
CONECT    9   18
CONECT   10   11   19   20
CONECT   11   21
END
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SMILES for HMDB0000539 (Arabinonic acid)

OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
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INCHI for HMDB0000539 (Arabinonic acid)

InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-Arabonic acidChEBI
D-Arabinonic acidKegg
D-ArabonateGenerator
D-ArabinonateGenerator
ArabinonateGenerator
ArabateHMDB
Arabic acid, sodium saltHMDB
Sodium arabateHMDB
Arabic acidHMDB
2,3,4,5-Tetrahydroxypentanoic acidHMDB
ArabonateHMDB
Arabonic acidHMDB
Chemical FormulaC5H10O6
Average Molecular Weight166.1293
Monoisotopic Molecular Weight166.047738052
IUPAC Name(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid
Traditional Namearabinonate
CAS Registry Number488-30-2
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
InChI KeyQXKAIJAYHKCRRA-JJYYJPOSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Beta-hydroxy acid
  • Sugar acid
  • Short-chain hydroxy acid
  • Alpha-hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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 Solubility258 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.19ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability14.38 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]+136.22631661259
DarkChem[M-H]-130.55431661259
AllCCS[M+H]+138.08832859911
AllCCS[M-H]-127.53432859911
DeepCCS[M+H]+136.77730932474
DeepCCS[M-H]-134.38130932474
DeepCCS[M-2H]-167.73730932474
DeepCCS[M+Na]+142.68930932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-131.332859911

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, 2022.1.21 minutes32390414
Predicted by Siyang on May 30, 202210.4695 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid350.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid667.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid361.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid25.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.2 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 Acid228.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)760.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid630.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid859.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate686.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA369.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water410.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O3002.2Standard polar33892256
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1570.5Standard non polar33892256
Arabinonic acidOC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1566.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Arabinonic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1581.6Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O1556.3Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)CO1547.2Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #4C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)CO1552.7Semi standard non polar33892256
Arabinonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)CO1550.8Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O1647.9Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO1600.9Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1635.0Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1648.0Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1642.9Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #5C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C1627.9Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #6C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1642.7Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1636.5Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #8C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO1620.7Semi standard non polar33892256
Arabinonic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO1611.7Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1704.2Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO1673.2Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1710.8Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1710.1Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1701.6Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C1707.9Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1696.1Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #7C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1699.2Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1707.7Semi standard non polar33892256
Arabinonic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C1701.3Semi standard non polar33892256
Arabinonic acid,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1734.6Semi standard non polar33892256
Arabinonic acid,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C1764.9Semi standard non polar33892256
Arabinonic acid,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1758.9Semi standard non polar33892256
Arabinonic acid,4TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1751.4Semi standard non polar33892256
Arabinonic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1747.9Semi standard non polar33892256
Arabinonic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1774.2Semi standard non polar33892256
Arabinonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1873.0Semi standard non polar33892256
Arabinonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O1840.5Semi standard non polar33892256
Arabinonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)CO1812.9Semi standard non polar33892256
Arabinonic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)CO1837.2Semi standard non polar33892256
Arabinonic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)CO1825.4Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)O2100.7Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO2066.1Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2097.5Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2124.1Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2093.7Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2094.7Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2110.9Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2091.6Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2101.0Semi standard non polar33892256
Arabinonic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2076.9Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2342.3Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2347.3Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2386.5Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2361.8Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2389.2Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2373.7Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2357.2Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2380.0Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2372.3Semi standard non polar33892256
Arabinonic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2365.7Semi standard non polar33892256
Arabinonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2621.1Semi standard non polar33892256
Arabinonic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2605.9Semi standard non polar33892256
Arabinonic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
Arabinonic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2585.8Semi standard non polar33892256
Arabinonic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2577.1Semi standard non polar33892256
Arabinonic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2806.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Arabinonic acid GC-MS (5 TMS)splash10-0uxu-0981000000-debb900d41dd071aa4152014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized)splash10-0uxu-0981000000-debb900d41dd071aa4152017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9100000000-02fb307ca31012b940312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (5 TMS) - 70eV, Positivesplash10-01ri-9010530000-40d9e84d0d0c46398d442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arabinonic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Positive-QTOFsplash10-00kb-1900000000-e3cef0374aff21260cd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Positive-QTOFsplash10-03di-9300000000-384eb28c331f32dbc6ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Positive-QTOFsplash10-06vi-9000000000-d0a2c432969138e44fce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Negative-QTOFsplash10-0q4u-9600000000-589c7ff1104495cd4dfd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Negative-QTOFsplash10-0c0c-9100000000-6ef37b1ab677d180a9e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-8c40626d2c37b899053c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Positive-QTOFsplash10-01qd-8900000000-193a9d85b5228b7953792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Positive-QTOFsplash10-01ox-9100000000-8bec414894d0d33fe0152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Positive-QTOFsplash10-03dl-9000000000-c73340de3d69564bbdc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 10V, Negative-QTOFsplash10-00os-9600000000-83177518f1e5617846aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 20V, Negative-QTOFsplash10-0a6r-9000000000-de3c726e9afb017f60dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arabinonic acid 40V, Negative-QTOFsplash10-0006-9000000000-bf22d6377249e618e7932021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022102
KNApSAcK IDC00054454
Chemspider ID108861
KEGG Compound IDC00878
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122045
PDB IDNot Available
ChEBI ID20912
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceDolnik, V.; Bocek, P.; Sistkova, L.; Korbl, J. Analytical control of arabonic acid production by isotachophoresis. Journal of Chromatography (1982), 246(2), 343-5.
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 ]