Hmdb loader

Showing metabocard for Mannuronic acid (HMDB0302728)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:09:48 UTC
Update Date2021-09-23 20:09:52 UTC
HMDB IDHMDB0302728
Secondary Accession NumbersNone
Metabolite Identification
Common NameMannuronic acid
DescriptionMannuronic acid, also known as mannuronate, belongs to glucuronic acid derivatives class of compounds. Those are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Mannuronic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Mannuronic acid can be found in flaxseed, which makes mannuronic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302728 (Mannuronic acid)


  Mrv1533007131513432D          

 17 16  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302728 (Mannuronic acid)

HMDB0302728
     RDKit          3D
Mannuronic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0932    1.9740   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.7153    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.3001    0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7055   -0.5943    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -0.0080    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.2870    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.0412   -0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972   -0.9861   -1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -0.4420   -0.8673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5867   -1.7020   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.5513   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.7300   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2457    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.5578    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    0.1972    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.2875   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.7350    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -1.8785    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.9386   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -1.7521   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.4832   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.1529   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.6698    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0302728 (Mannuronic acid)


  Mrv1533007131513432D          

 17 16  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302728

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
IAJILQKETJEXLJ-MBMOQRBOSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.139

> <EXACT_MASS>
194.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.128045107104594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.248086025

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.262057101736255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237887361089809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897568428527263

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
37.213

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-mannuronic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302728 (Mannuronic acid)

HMDB0302728
     RDKit          3D
Mannuronic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0932    1.9740   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.7153    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.3001    0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7055   -0.5943    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -0.0080    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.2870    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.0412   -0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972   -0.9861   -1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -0.4420   -0.8673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5867   -1.7020   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.5513   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.7300   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2457    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.5578    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    0.1972    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.2875   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.7350    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -1.8785    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.9386   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -1.7521   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.4832   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.1529   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.6698    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  6
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0302728 (Mannuronic acid)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       4.620   4.207   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.954   1.897   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.287   4.207   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    3    8   14                                             
CONECT    3    2    4    9   15                                             
CONECT    4    3    5   10   16                                             
CONECT    5    4    6   11   17                                             
CONECT    6    5   12   13                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0302728 (Mannuronic acid)

COMPND    HMDB0302728
HETATM    1  O1  UNL     1      -3.093   1.974  -0.418  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.215   1.715   0.387  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.899   0.300   0.745  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.705  -0.594   0.062  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.440  -0.008   0.616  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.231  -1.287   1.138  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.030  -0.041  -0.821  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.697  -0.986  -1.539  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.483  -0.442  -0.867  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.587  -1.702  -0.289  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.351   0.551  -0.188  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.342   1.730  -0.624  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.151   0.246   0.876  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.692   2.558   0.817  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.158   0.197   1.826  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.965  -0.287  -0.836  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.121   0.735   1.217  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.975  -1.878   0.829  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.066   0.939  -1.322  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.149  -1.752  -1.782  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.771  -0.483  -1.950  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.430  -2.153  -0.524  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.020   0.670   1.118  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0302728 (Mannuronic acid)

[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O
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INCHI for HMDB0302728 (Mannuronic acid)

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S,3S,4S,5S)-2,3,4,5-Tetrahydroxy-6-oxohexanoateGenerator
Mannuronic acid, (L)-isomerMeSH
Mannuronic acid, (beta-D)-isomerMeSH
Mannuronic acidMeSH
Mannuronic acid, (D)-isomerMeSH
beta-D-Mannuronic acidMeSH
MannuronateGenerator
Chemical FormulaC6H10O7
Average Molecular Weight194.139
Monoisotopic Molecular Weight194.042652662
IUPAC Name(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Traditional NameD-mannuronic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1
InChI KeyIAJILQKETJEXLJ-MBMOQRBOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Monosaccharide
  • Fatty acyl
  • Hydroxy acid
  • Fatty acid
  • Alpha-hydroxy acid
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Aldehyde
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP-2.3ALOGPS
logP-3.2ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.21 m³·mol⁻¹ChemAxon
Polarizability16.13 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
AllCCS[M+H]+143.28832859911
AllCCS[M+H-H2O]+139.55432859911
AllCCS[M+Na]+147.75932859911
AllCCS[M+NH4]+146.7632859911
AllCCS[M-H]-132.64332859911
AllCCS[M+Na-2H]-133.68832859911
AllCCS[M+HCOO]-134.90732859911
DeepCCS[M+H]+141.13430932474
DeepCCS[M-H]-138.73930932474
DeepCCS[M-2H]-173.41130932474
DeepCCS[M+Na]+147.66730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mannuronic acid,6TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)[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)C1999.4Semi standard non polar33892256
Mannuronic acid,6TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)[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)C1978.5Standard non polar33892256
Mannuronic acid,6TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)[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)C2060.3Standard polar33892256
Mannuronic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(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@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3189.6Semi standard non polar33892256
Mannuronic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(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@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2996.8Standard non polar33892256
Mannuronic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(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@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2701.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 10V, Positive-QTOFsplash10-056s-2900000000-86606b8382ffe403bc8e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 20V, Positive-QTOFsplash10-0a4i-9500000000-af67bc97552641417bee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 40V, Positive-QTOFsplash10-0a4i-9100000000-205a7cff1e298283a0802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 10V, Negative-QTOFsplash10-05p9-9700000000-ee070fab487c9f3e49b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 20V, Negative-QTOFsplash10-0a4r-9400000000-284825e422ba9585f17b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 40V, Negative-QTOFsplash10-0a4i-9100000000-64d4f9d758e2a4eeba682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 10V, Positive-QTOFsplash10-01y5-7900000000-df218a4e340a0ff668c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 20V, Positive-QTOFsplash10-03kl-9100000000-d22d4d2644d77203331d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 40V, Positive-QTOFsplash10-08fu-9000000000-93301767b758d212114f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 10V, Negative-QTOFsplash10-00fr-9300000000-77aa1619935fe785e3972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 20V, Negative-QTOFsplash10-0a6r-9000000000-da4be7e32a829503c0212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannuronic acid 40V, Negative-QTOFsplash10-0a6r-9000000000-c1c9308cd925f43d015f2021-10-21Wishart 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 IDFDB005959
KNApSAcK IDNot Available
Chemspider ID73320
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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