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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:02 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031724

Secondary Accession Numbers

HMDB31724

Metabolite Identification

Common Name

Moringyne

Description

Moringyne belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on Moringyne.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031724
     RDKit          3D
Moringyne
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.6284    2.6009   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.3436   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.2786   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.1040   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -1.0210    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.9509    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -2.1565    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.2187    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.2243    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.4880    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.0493   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.0414    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9317   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.8314   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.1437   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.5372    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.2095    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2611   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.5384   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6643   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -1.4328   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -2.1416    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    3.4428   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.6826    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.6035   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605    2.1737   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.0708   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.9547    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -1.8776    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3934    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -3.0279    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.2144    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.5362   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    2.9240   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.0609   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.9512    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.0458    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.5777    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.3434    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.5968   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.9613   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -3.1168    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 05061306052D          

 22 23  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031724

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O7/c1-7-4-3-5-8(2)10(7)14(20)22-15-13(19)12(18)11(17)9(6-16)21-15/h3-5,9,11-13,15-19H,6H2,1-2H3

> <INCHI_KEY>
QQHRYSLWMCEKRX-UHFFFAOYSA-N

> <FORMULA>
C15H20O7

> <MOLECULAR_WEIGHT>
312.3151

> <EXACT_MASS>
312.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.701080573911987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.5896034093333336

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194434525409779

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195711218917511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938238854847

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
75.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031724
     RDKit          3D
Moringyne
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.6284    2.6009   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.3436   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.2786   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.1040   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -1.0210    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.9509    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -2.1565    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.2187    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.2243    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.4880    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.0493   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.0414    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9317   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.8314   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.1437   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.5372    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.2095    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2611   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.5384   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6643   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -1.4328   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -2.1416    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    3.4428   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.6826    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.6035   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605    2.1737   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.0708   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.9547    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -1.8776    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3934    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -3.0279    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.2144    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.5362   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    2.9240   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.0609   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.9512    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.0458    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.5777    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.3434    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.5968   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.9613   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -3.1168    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   16                                                       
CONECT    7    1    4   10                                                  
CONECT    8    2    5   10                                                  
CONECT    9    6   11   21                                                  
CONECT   10    7    8   14                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   15   19                                                  
CONECT   14   10   20   22                                                  
CONECT   15   13   21   22                                                  
CONECT   16    6                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    9   15                                                       
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0031724
HETATM    1  C1  UNL     1      -2.628   2.601  -0.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.400   1.344  -0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.749   1.279  -0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.472   0.104  -0.385  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.821  -1.021   0.071  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.485  -0.951   0.403  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.789  -2.157   0.891  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.768   0.219   0.293  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.350   0.224   0.663  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.028   0.488   1.846  1.00  0.00           O  
HETATM   11  O2  UNL     1      -0.347  -0.049  -0.238  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.042  -0.041   0.134  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.645   0.932  -0.581  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.979   0.831  -0.800  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.702   2.144  -0.523  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.524   2.537   0.801  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.639  -0.209   0.093  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.002  -0.261  -0.139  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.009  -1.538  -0.343  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.222  -1.664  -1.716  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.542  -1.433  -0.060  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.295  -2.142   1.126  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.343   3.443  -0.247  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.816   2.683   0.468  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.182   2.603  -1.302  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.260   2.174  -0.855  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.539   0.071  -0.656  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.339  -1.955   0.173  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.265  -1.878   1.847  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.980  -2.393   0.171  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.437  -3.028   1.009  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.104   0.214   1.221  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.216   0.536  -1.842  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.269   2.924  -1.193  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.773   2.061  -0.797  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.075   1.951   1.386  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.420  -0.046   1.163  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.486  -0.578   0.657  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.525  -2.343   0.179  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.146  -2.597  -2.029  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.980  -1.961  -0.857  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.405  -3.117   0.894  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    8
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    8    8
CONECT    7   29   30   31
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   32
CONECT   13   14
CONECT   14   15   17   33
CONECT   15   16   34   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   41
CONECT   22   42
END

HMDB0031724
     RDKit          3D
Moringyne
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.6284    2.6009   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.3436   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.2786   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.1040   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -1.0210    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.9509    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -2.1565    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.2187    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.2243    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.4880    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.0493   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.0414    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9317   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.8314   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.1437   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.5372    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.2095    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2611   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.5384   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6643   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -1.4328   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -2.1416    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    3.4428   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.6826    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.6035   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605    2.1737   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.0708   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -1.9547    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -1.8776    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3934    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -3.0279    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.2144    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.5362   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    2.9240   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.0609   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.9512    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.0458    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.5777    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.3434    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.5968   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.9613   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -3.1168    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-D-Glucopyranosyl 2,6-dimethylbenzoate	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoic acid	HMDB

Chemical Formula

C₁₅H₂₀O₇

Average Molecular Weight

312.3151

Monoisotopic Molecular Weight

312.120902994

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoate

CAS Registry Number

97400-73-2

SMILES

CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H20O7/c1-7-4-3-5-8(2)10(7)14(20)22-15-13(19)12(18)11(17)9(6-16)21-15/h3-5,9,11-13,15-19H,6H2,1-2H3

InChI Key

QQHRYSLWMCEKRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Benzoate ester
Benzoic acid or derivatives
M-xylene
Xylene
Benzoyl
Monocyclic benzene moiety
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031724)
Cytoplasm (HMDB: HMDB0031724)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031724)

Source

Endogenous

Endogenous (HMDB: HMDB0031724)

Plant

Plant (HMDB: HMDB0031724)

Exogenous

Food

Food (HMDB: HMDB0031724)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	14010 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	0.59	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.83 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.334	31661259
DarkChem	[M-H]-	170.773	31661259
DeepCCS	[M+H]+	172.063	30932474
DeepCCS	[M-H]-	169.705	30932474
DeepCCS	[M-2H]-	203.338	30932474
DeepCCS	[M+Na]+	178.564	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	172.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moringyne	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O	3212.0	Standard polar	33892256
Moringyne	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O	2487.0	Standard non polar	33892256
Moringyne	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O	2652.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moringyne,1TMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2537.3	Semi standard non polar	33892256
Moringyne,1TMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2514.0	Semi standard non polar	33892256
Moringyne,1TMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2519.2	Semi standard non polar	33892256
Moringyne,1TMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2508.2	Semi standard non polar	33892256
Moringyne,2TMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2514.1	Semi standard non polar	33892256
Moringyne,2TMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2520.4	Semi standard non polar	33892256
Moringyne,2TMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2508.0	Semi standard non polar	33892256
Moringyne,2TMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2496.0	Semi standard non polar	33892256
Moringyne,2TMS,isomer #5	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2502.9	Semi standard non polar	33892256
Moringyne,2TMS,isomer #6	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2495.8	Semi standard non polar	33892256
Moringyne,3TMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2524.4	Semi standard non polar	33892256
Moringyne,3TMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2543.4	Semi standard non polar	33892256
Moringyne,3TMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2511.5	Semi standard non polar	33892256
Moringyne,3TMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2502.2	Semi standard non polar	33892256
Moringyne,4TMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2561.0	Semi standard non polar	33892256
Moringyne,1TBDMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2761.6	Semi standard non polar	33892256
Moringyne,1TBDMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2757.1	Semi standard non polar	33892256
Moringyne,1TBDMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2761.9	Semi standard non polar	33892256
Moringyne,1TBDMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2756.4	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2984.5	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2984.7	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2979.4	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2980.8	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #5	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2979.3	Semi standard non polar	33892256
Moringyne,2TBDMS,isomer #6	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2975.2	Semi standard non polar	33892256
Moringyne,3TBDMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3203.6	Semi standard non polar	33892256
Moringyne,3TBDMS,isomer #2	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3228.5	Semi standard non polar	33892256
Moringyne,3TBDMS,isomer #3	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3187.4	Semi standard non polar	33892256
Moringyne,3TBDMS,isomer #4	CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3159.0	Semi standard non polar	33892256
Moringyne,4TBDMS,isomer #1	CC1=CC=CC(C)=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3380.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moringyne GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pir-9760000000-ff063e7f62766e7aa837	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moringyne GC-MS (4 TMS) - 70eV, Positive	splash10-000i-3411290000-98a77df0736624b380e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moringyne GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 10V, Positive-QTOF	splash10-0w30-0911000000-1dfabda3e6fe0df9a358	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 20V, Positive-QTOF	splash10-001i-0900000000-3593918d3c8d1ba2f7e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 40V, Positive-QTOF	splash10-001i-5900000000-b267c6e0d48f7816e7b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 10V, Negative-QTOF	splash10-01pk-1913000000-04366c7cc519a26d0c00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 20V, Negative-QTOF	splash10-0002-2900000000-d0452c25cbb5b3f73beb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 40V, Negative-QTOF	splash10-0535-6900000000-01f7c1438679457ff713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 10V, Negative-QTOF	splash10-08fr-0906000000-5dc801a94cce350aff62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 20V, Negative-QTOF	splash10-0a4i-1900000000-319e97cb5b60e919c4b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 40V, Negative-QTOF	splash10-0a4i-1900000000-bb2303e2e6b04506bd04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 10V, Positive-QTOF	splash10-01q9-0902000000-287a41d238a74ff0dedf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 20V, Positive-QTOF	splash10-0a5c-3900000000-75654da5729773895ef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moringyne 40V, Positive-QTOF	splash10-0a6u-7900000000-103e48b2c8d03ed20233	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008387

KNApSAcK ID

C00057712

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

131751186

PDB ID

Not Available

ChEBI ID

168007

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Moringyne (HMDB0031724)

MOL for HMDB0031724 (Moringyne)

3D MOL for HMDB0031724 (Moringyne)

3D SDF for HMDB0031724 (Moringyne)

3D-SDF for HMDB0031724 (Moringyne)

PDB for HMDB0031724 (Moringyne)

3D PDB for HMDB0031724 (Moringyne)

SMILES for HMDB0031724 (Moringyne)

INCHI for HMDB0031724 (Moringyne)

Structure for HMDB0031724 (Moringyne)

3D Structure for HMDB0031724 (Moringyne)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra