MiMeDB: Showing metabocard for D-Glycero-D-manno-heptose (MMDBc0033503)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:19 UTC

Update Date

2022-08-31 22:36:28 UTC

Metabolite ID

MMDBc0033503

Metabolite Identification

Common Name

D-Glycero-D-manno-heptose

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223142D          

 42 41  0  0  0  0            999 V2000
   -2.8579    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -4.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -6.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -7.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -8.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -5.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv0541 02241223142D          

 42 41  0  0  0  0            999 V2000
   -2.8579    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -4.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -6.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -7.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -8.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -5.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033503

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C1OC(O)C(O)C1O.OCC(O)C1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6;8-1-2(9)3(10)6-4(11)5(12)7(13)14-6;8-1-3(10)5(12)7(14)6(13)4(11)2-9/h2*2-13H,1H2;1,3-7,9-14H,2H2

> <INCHI_KEY>
ZHGWJVDOBIMEHL-UHFFFAOYSA-N

> <FORMULA>
C21H42O21

> <MOLECULAR_WEIGHT>
630.5456

> <EXACT_MASS>
630.221858406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.769891332311836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6,7-hexahydroxyheptanal; 5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-4.198695505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.01416769560819

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.774827579588976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118561862485

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
43.308099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol; D-glycero-D-gulo-heptose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.335   0.220   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.220   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   1.760   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -0.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -2.090   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.220   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   1.760   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.220   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.760   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   0.220   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.338   4.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.672   3.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.672   2.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.338   1.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.005   1.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.339   2.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.005  -0.140   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.251  -1.045   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.775  -2.510   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.680  -3.756   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.235  -2.510   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.330  -3.756   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.759  -1.045   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.295  -0.569   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.048  -6.836   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.048  -8.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.286  -9.146   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.620  -8.376   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.286 -10.686   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.620 -11.456   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.620 -12.996   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.953 -13.766   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.286 -13.766   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.286 -15.306   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.048 -12.996   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.381 -13.766   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.048 -11.456   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.381 -10.686   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₄₂O₂₁

Average Mass

630.5456

Monoisotopic Mass

630.221858406

IUPAC Name

2,3,4,5,6,7-hexahydroxyheptanal; 5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol

Traditional Name

5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol; D-glycero-D-gulo-heptose

CAS Registry Number

1961-73-5

SMILES

OCC(O)C(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C1OC(O)C(O)C1O.OCC(O)C1OC(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/3C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6;8-1-2(9)3(10)6-4(11)5(12)7(13)14-6;8-1-3(10)5(12)7(14)6(13)4(11)2-9/h2*2-13H,1H2;1,3-7,9-14H,2H2

InChI Key

ZHGWJVDOBIMEHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Beta-hydroxy aldehyde
Monosaccharide
Oxane
Alpha-hydroxyaldehyde
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.2	ChemAxon
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	43.31 m³·mol⁻¹	ChemAxon
Polarizability	18.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-aa997d0171ac5647bed6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-aa997d0171ac5647bed6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-aa997d0171ac5647bed6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000009000-c9079ebbe1d8805c1da7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000009000-c9079ebbe1d8805c1da7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000009000-c9079ebbe1d8805c1da7	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for D-Glycero-D-manno-heptose (MMDBc0033503)

MOL for #<Metabolite:0x00007f46dc011d30>

3D MOL for #<Metabolite:0x00007f46dc011d30>

3D SDF for #<Metabolite:0x00007f46dc011d30>

3D-SDF for #<Metabolite:0x00007f46dc011d30>

PDB for #<Metabolite:0x00007f46dc011d30>

3D PDB for #<Metabolite:0x00007f46dc011d30>

SMILES for #<Metabolite:0x00007f46dc011d30>

INCHI for #<Metabolite:0x00007f46dc011d30>

Structure for #<Metabolite:0x00007f46dc011d30>

3D Structure for #<Metabolite:0x00007f46dc011d30>