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Showing metabocard for (R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one (HMDB0303675)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:45:25 UTC
Update Date2021-09-24 03:45:25 UTC
HMDB IDHMDB0303675
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one
Description(r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one belongs to hydroxybenzoic acid derivatives class of compounds. Those are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one can be found in carrot and wild carrot, which makes (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

  Mrv0541 02241218592D          

 14 15  0  0  0  0            999 V2000
   -0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

HMDB0303675
     RDKit          3D
(R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5123   -0.3995    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.1720    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.9550    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -0.4548    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.3558    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.8949    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.7777    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.4224   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    1.2878   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    2.6251   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.8682   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.7890   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    3.0057   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.2783   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.2200   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.8868    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.3921    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.5131    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.4301   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.6706    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.3938    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -2.7354    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.8066   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    3.0140   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

  Mrv0541 02241218592D          

 14 15  0  0  0  0            999 V2000
   -0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303675

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C(O)=CC(O)=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3

> <INCHI_KEY>
DHLPMLVSBRRUGA-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00857392296526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.2760556676666663

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.358345497343887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5099264564136

> <JCHEM_PKA_STRONGEST_BASIC>
-4.01050549792257

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
49.773500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

HMDB0303675
     RDKit          3D
(R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5123   -0.3995    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.1720    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.9550    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -0.4548    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.3558    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.8949    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.7777    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.4224   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    1.2878   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    2.6251   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.8682   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.7890   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    3.0057   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.2783   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.2200   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.8868    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.3921    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.5131    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.4301   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.6706    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.3938    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -2.7354    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.8066   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    3.0140   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

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      -1.333  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.333  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.000   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.333   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.333  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.333  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.668   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9                                                            
CONECT   11    2    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

COMPND    HMDB0303675
HETATM    1  C1  UNL     1       3.512  -0.399   0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.098   0.172   0.589  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.145  -0.955   0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.243  -0.455   0.062  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.269  -1.356   0.242  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.570  -0.895   0.064  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.639  -1.778   0.238  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.813   0.422  -0.281  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.752   1.288  -0.451  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.926   2.625  -0.798  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.436   0.868  -0.282  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.682   1.789  -0.465  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.480   3.006  -0.783  1.00  0.00           O  
HETATM   14  O4  UNL     1       1.958   1.278  -0.278  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.492  -1.220  -0.273  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.763  -0.887   1.449  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.240   0.392   0.207  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.860   0.513   1.606  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.456  -1.430  -0.695  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.202  -1.671   1.114  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.132  -2.394   0.512  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.462  -2.735   0.489  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.816   0.807  -0.426  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.832   3.014  -0.939  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14   18
CONECT    3    4   19   20
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   12
CONECT   12   13   13   14
END
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SMILES for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

CC1CC2=C(C(O)=CC(O)=C2)C(=O)O1
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INCHI for HMDB0303675 ((R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one)

InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
Traditional Name6,8-dihydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one
CAS Registry NumberNot Available
SMILES
CC1CC2=C(C(O)=CC(O)=C2)C(=O)O1
InChI Identifier
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3
InChI KeyDHLPMLVSBRRUGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Dihydroxybenzoic acid
  • Benzopyran
  • Isochromane
  • 2-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
Predicted Chromatographic Properties
Spectra
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 IDFDB017889
KNApSAcK IDNot Available
Chemspider ID388784
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439718
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