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Showing metabocard for 3-Deoxyarabinohexonic acid (HMDB0000346)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:44 UTC
HMDB IDHMDB0000346
Secondary Accession Numbers
  • HMDB00346
Metabolite Identification
Common Name3-Deoxyarabinohexonic acid
Description3-Deoxyarabinohexonic acid, also known as arabino-3-deoxyhexonate or D-2-keto-3-deoxygluconate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms. 3-deoxyarabinohexonic acid is a thermal decomposition product of plant-derived sugars such as nigerose (3-O-alpha-D-glucopyranosyl-D-glucose), turanose and 3-O-methyl glucose. 3-deoxyarabinohexonic acid is found in plants and plant products that have been heated. As a consequence, it can be detected in the biofluids of animals that have consumed plant foods (including humans).
Structure
Data?1676999684
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000346 (3-Deoxyarabinohexonic acid)


  Mrv1652305261923572D          

 12 11  0  0  1  0            999 V2000
   12.8666  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0100  -14.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087  -15.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8666  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1522  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -14.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4378  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2956  -15.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000346 (3-Deoxyarabinohexonic acid)

HMDB0000346
     RDKit          3D
3-Deoxyarabinohexonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.0876   -0.0739   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.5626    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.7594    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    0.0457   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9136   -1.1631   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.1942    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.7251    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4604   -1.9238   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.2683   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3601    1.4942    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.3494   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.4605   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    2.6631    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.7547   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8728   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.7049    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.9743    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.9083    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.8009   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.4103   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.4356    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.3211   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5417    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    1.2892   -0.3322 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  4 14  1  6
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  1
  8 19  1  0
  9 20  1  6
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0000346 (3-Deoxyarabinohexonic acid)


  Mrv1652305261923572D          

 12 11  0  0  1  0            999 V2000
   12.8666  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378  -15.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0100  -14.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087  -15.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -13.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8666  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1522  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -14.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4378  -15.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2956  -15.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232  -14.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000346

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

> <INCHI_KEY>
YGMNHEPVTNXLLS-VAYJURFESA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.381679693405605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.719449629666667

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.269276438065713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5711021403725516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720910002599323

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.17390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deoxy-arabinohexonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000346 (3-Deoxyarabinohexonic acid)

HMDB0000346
     RDKit          3D
3-Deoxyarabinohexonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.0876   -0.0739   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.5626    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.7594    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    0.0457   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9136   -1.1631   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.1942    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.7251    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4604   -1.9238   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.2683   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3601    1.4942    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.3494   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.4605   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    2.6631    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.7547   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.8728   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.7049    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.9743    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.9083    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.8009   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.4103   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.4356    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.3211   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5417    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    1.2892   -0.3322 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
  4 14  1  6
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  1
  8 19  1  0
  9 20  1  6
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0000346 (3-Deoxyarabinohexonic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      24.018 -29.832   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.352 -25.982   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.351 -29.832   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.019 -27.522   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.683 -28.292   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.017 -25.982   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.018 -28.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.684 -27.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.352 -27.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.351 -28.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.685 -28.292   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.017 -27.522   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    2    7   11                                                  
CONECT   10    3    8   12                                                  
CONECT   11    4    9                                                       
CONECT   12    5    6   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0000346 (3-Deoxyarabinohexonic acid)

COMPND    HMDB0000346
HETATM    1  O1  UNL     1       4.088  -0.074  -0.234  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.046   0.563   0.037  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.214   1.759   0.722  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.715   0.046  -0.363  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.914  -1.163  -1.025  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.927  -0.194   0.897  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.457  -0.725   0.626  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.460  -1.924  -0.047  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.339   0.268  -0.082  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.360   1.494   0.572  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.738  -0.349  -0.127  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.638   0.461  -0.793  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.060   2.663   0.344  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.210   0.755  -1.052  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.212  -1.873  -0.420  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.854   0.705   1.514  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.462  -0.974   1.478  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.924  -0.908   1.626  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.336  -1.801  -1.031  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.967   0.410  -1.102  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.883   1.436   1.409  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.671  -1.321  -0.626  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.069  -0.542   0.920  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.857   1.289  -0.332  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    6   14
CONECT    5   15
CONECT    6    7   16   17
CONECT    7    8    9   18
CONECT    8   19
CONECT    9   10   11   20
CONECT   10   21
CONECT   11   12   22   23
CONECT   12   24
END
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SMILES for HMDB0000346 (3-Deoxyarabinohexonic acid)

OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
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INCHI for HMDB0000346 (3-Deoxyarabinohexonic acid)

InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S,4S,5R)-2,4,5,6-Tetrahydroxyhexanoic acidChEBI
3-Deoxy-arabino-hexonic acidChEBI
3-Deoxyarabino-hexonic acidChEBI
(2S,4S,5R)-2,4,5,6-TetrahydroxyhexanoateGenerator
3-Deoxy-arabino-hexonateGenerator
3-Deoxyarabino-hexonateGenerator
3-DeoxyarabinohexonateGenerator
3-Deoxy-D-arabino-hexonic acidHMDB
Arabino-3-deoxyhexonateHMDB
Arabino-3-deoxyhexonic acidHMDB
D-2-Keto-3-deoxygluconateHMDB
3-Deoxy-arabino-hexonic acid, monosodium salt, (D)-isomerHMDB
3-Deoxy-arabino-hexonic acid, (D)-isomerHMDB
3-Deoxy-D-arabino-hexonateHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid
Traditional Name3-deoxy-arabinohexonic acid
CAS Registry Number29625-79-4
SMILES
OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
InChI KeyYGMNHEPVTNXLLS-VAYJURFESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility255 g/LALOGPS
logP-2.5ALOGPS
logP-2.7ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.17 m³·mol⁻¹ChemAxon
Polarizability16.38 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]+140.79231661259
DarkChem[M-H]-135.50331661259
AllCCS[M+H]+140.52532859911
AllCCS[M-H]-132.18632859911
DeepCCS[M+H]+140.78630932474
DeepCCS[M-H]-138.3930932474
DeepCCS[M-2H]-171.630932474
DeepCCS[M+Na]+146.69930932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Deoxyarabinohexonic acidOC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O3207.4Standard polar33892256
3-Deoxyarabinohexonic acidOC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O1650.6Standard non polar33892256
3-Deoxyarabinohexonic acidOC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O1658.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Deoxyarabinohexonic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O)C(=O)O1678.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@@H](O)C[C@H](O)C(=O)O1694.1Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H](C[C@H](O)C(=O)O)[C@H](O)CO1687.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TMS,isomer #4C[Si](C)(C)O[C@@H](C[C@H](O)[C@H](O)CO)C(=O)O1699.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O)[C@H](O)CO1686.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@H](O)C(=O)O1764.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](C[C@H](O)[C@H](O)CO)O[Si](C)(C)C1752.2Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O)C(=O)O)O[Si](C)(C)C1743.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O[Si](C)(C)C)C(=O)O1755.1Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O)C(=O)O[Si](C)(C)C1742.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #5C[Si](C)(C)O[C@@H](C[C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C1768.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #6C[Si](C)(C)O[C@@H](C[C@H](O)[C@@H](CO)O[Si](C)(C)C)C(=O)O1765.2Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O)[C@@H](CO)O[Si](C)(C)C1743.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #8C[Si](C)(C)O[C@@H](C[C@H](O[Si](C)(C)C)[C@H](O)CO)C(=O)O1748.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O[Si](C)(C)C)[C@H](O)CO1738.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H](O)C(=O)O)O[Si](C)(C)C1802.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](C[C@H](O[Si](C)(C)C)[C@H](O)CO)O[Si](C)(C)C1780.2Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@H](O[Si](C)(C)C)C(=O)O1819.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@H](O)C(=O)O[Si](C)(C)C1809.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1803.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1800.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1799.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #7C[Si](C)(C)O[C@@H](C[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C(=O)O1802.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1801.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](C[C@H](O)[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C1797.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H](O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1841.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H](O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1838.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1853.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1842.3Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](C[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C1834.2Semi standard non polar33892256
3-Deoxyarabinohexonic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1873.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O)C(=O)O1938.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)C[C@H](O)C(=O)O1954.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O)C(=O)O)[C@H](O)CO1933.3Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O)[C@H](O)CO)C(=O)O1947.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O)[C@H](O)CO1933.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](O)C(=O)O2208.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[C@H](O)[C@H](O)CO)O[Si](C)(C)C(C)(C)C2183.1Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O)C(=O)O)O[Si](C)(C)C(C)(C)C2175.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2189.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2188.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O)C(=O)O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2218.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C(=O)O2212.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2211.2Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C(=O)O2188.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2188.4Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)C(=O)O)O[Si](C)(C)C(C)(C)C2431.9Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)O[Si](C)(C)C(C)(C)C2448.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2481.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2473.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2472.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2470.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2447.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C(=O)O2483.5Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2486.6Semi standard non polar33892256
3-Deoxyarabinohexonic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2475.0Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2710.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2695.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2691.7Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2685.8Semi standard non polar33892256
3-Deoxyarabinohexonic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2688.1Semi standard non polar33892256
3-Deoxyarabinohexonic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2901.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-9300000000-2c51a274d3829236fb3d2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (5 TMS) - 70eV, Positivesplash10-004r-9011830000-6fd8133dd7e3fd46d86f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Deoxyarabinohexonic acid GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 10V, Positive-QTOFsplash10-03ea-2900000000-881714d3fd59cb3dce872017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 20V, Positive-QTOFsplash10-000m-9500000000-362f55e67fe8e5ad72af2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 40V, Positive-QTOFsplash10-009l-9100000000-63e26dab8c3fd216fccf2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 10V, Negative-QTOFsplash10-004i-5900000000-1708165ec6bea9405ae62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 20V, Negative-QTOFsplash10-0079-9300000000-69eedad8f8133d91c93e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 40V, Negative-QTOFsplash10-05g3-9200000000-0f8904ef71f095754d682017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 10V, Positive-QTOFsplash10-01ot-1900000000-0414976194b4847df9bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 20V, Positive-QTOFsplash10-0udj-5900000000-b400a34447118ffe97922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 40V, Positive-QTOFsplash10-00dj-9000000000-168fa9f2ca36d5735bca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 10V, Negative-QTOFsplash10-004i-3900000000-0ea54468a605f892f9b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 20V, Negative-QTOFsplash10-0a4i-9000000000-78c996624cfe26b45d432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Deoxyarabinohexonic acid 40V, Negative-QTOFsplash10-0006-9000000000-77ec49d9fc4351c0ed9c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 (predicted from logP)
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 IDDB03303
Phenol Explorer Compound IDNot Available
FooDB IDFDB021969
KNApSAcK IDNot Available
Chemspider ID134838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5335
PubChem Compound152990
PDB IDSSH
ChEBI ID45626
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceHanninen, Kari; Niemela, Klaus. Alkaline degradation of peat humic acids. Part II. Identification of hydrophilic products. Acta Chemica Scandinavica (1992), 46(5), 459-63.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Schoots AC, Mikkers FE, Cramers CA, Ringoir S: Profiling of uremic serum by high-resolution gas chromatography-electron-impact, chemical ionization mass spectrometry. J Chromatogr. 1979 Sep 11;164(1):1-8. [PubMed:541389 ]
  2. Schoots AC, Leclercq PA: Chemical ionization mass spectrometry of trimethylsilylated carbohydrates and organic acids retained in uremic serum. Biomed Mass Spectrom. 1979 Nov;6(11):502-7. [PubMed:534687 ]