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Showing metabocard for 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate (HMDB0304014)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:26:49 UTC
Update Date2021-09-24 06:26:49 UTC
HMDB IDHMDB0304014
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate
Description 1-hydroxy-2-methyl-2-(e)-butenyl 4-diphosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 1-hydroxy-2-methyl-2-(e)-butenyl 4-diphosphate can be found in a number of food items such as butternut, pigeon pea, saskatoon berry, and ostrich fern, which makes 1-hydroxy-2-methyl-2-(e)-butenyl 4-diphosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)


  Mrv1533005141512292D          

 15 14  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  5  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
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  3  11  -1  13  -1  15  -1
M  END
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3D MOL for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

HMDB0304014
     RDKit          3D
1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.4700   -0.6198    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.2675   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2287   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.7310   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.0564   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.2621    0.3796 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2213   -1.5283    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -2.6756   -0.4855 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9639   -0.8070   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.6621    0.6645 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8899    0.8506    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    1.8761   -0.0458 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1239    0.5936    2.3166 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1335    1.2557   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.0185   -1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.5857    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.2298    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.6768    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.8992   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.3413    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.3904   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.9234    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    0.7032   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    1.6257   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
M  CHG  3   8  -1  12  -1  13  -1
M  END
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3D SDF for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)


  Mrv1533005141512292D          

 15 14  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  5  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
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  3  11  -1  13  -1  15  -1
M  END
> <DATABASE_ID>
HMDB0304014

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)=CCOP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3

> <INCHI_KEY>
MDSIZRKJVDMQOQ-UHFFFAOYSA-K

> <FORMULA>
C5H9O8P2

> <MOLECULAR_WEIGHT>
259.068

> <EXACT_MASS>
258.978911986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.502116970505355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.9834666459999992

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043353877738334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.767214908380022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.730459729715264

> <JCHEM_POLAR_SURFACE_AREA>
142.01

> <JCHEM_REFRACTIVITY>
47.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

HMDB0304014
     RDKit          3D
1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.4700   -0.6198    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.2675   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2287   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.7310   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.0564   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.2621    0.3796 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2213   -1.5283    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -2.6756   -0.4855 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9639   -0.8070   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.6621    0.6645 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8899    0.8506    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    1.8761   -0.0458 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1239    0.5936    2.3166 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1335    1.2557   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.0185   -1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.5857    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.2298    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.6768    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.8992   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.3413    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.3904   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.9234    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    0.7032   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    1.6257   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
M  CHG  3   8  -1  12  -1  13  -1
M  END
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PDB for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.770  -6.668   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.000  -8.002   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.104  -7.438   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

COMPND    HMDB0304014
HETATM    1  C1  UNL     1      -2.470  -0.620   0.931  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.112   0.267  -0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.961   0.229  -0.833  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.102  -0.731  -0.434  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.278  -0.056  -0.043  1.00  0.00           O  
HETATM    6  P1  UNL     1       2.388  -1.262   0.380  1.00  0.00           P  
HETATM    7  O2  UNL     1       2.221  -1.528   1.852  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.024  -2.676  -0.485  1.00  0.00           O1-
HETATM    9  O4  UNL     1       3.964  -0.807  -0.017  1.00  0.00           O  
HETATM   10  P2  UNL     1       4.397   0.662   0.664  1.00  0.00           P  
HETATM   11  O5  UNL     1       5.890   0.851   0.411  1.00  0.00           O  
HETATM   12  O6  UNL     1       3.484   1.876  -0.046  1.00  0.00           O1-
HETATM   13  O7  UNL     1       4.124   0.594   2.317  1.00  0.00           O1-
HETATM   14  C5  UNL     1      -3.134   1.256  -0.660  1.00  0.00           C  
HETATM   15  O8  UNL     1      -2.672   2.018  -1.727  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.556  -0.586   1.090  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.956  -0.230   1.831  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.164  -1.677   0.761  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.769   0.899  -1.650  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.183  -1.341   0.445  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.409  -1.390  -1.274  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.324   1.923   0.205  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.054   0.703  -0.893  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.925   1.626  -2.613  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   14   15   22   23
CONECT   15   24
END
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SMILES for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

CC(CO)=CCOP([O-])(=O)OP([O-])([O-])=O
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INCHI for HMDB0304014 (1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate)

InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-3-methylbut-2-en-1-yl (phosphonatooxy)phosphonic acidGenerator
1-Hydroxy-2-methyl-2-(e)-butenyl 4-diphosphoric acidGenerator
Chemical FormulaC5H9O8P2
Average Molecular Weight259.068
Monoisotopic Molecular Weight258.978911986
IUPAC Name[(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxy]phosphonate
Traditional Name(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(CO)=CCOP([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3
InChI KeyMDSIZRKJVDMQOQ-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassIsoprenoid phosphates
Direct ParentIsoprenoid phosphates
Alternative Parents
Substituents
  • Organic pyrophosphate
  • Isoprenoid phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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-0.03ALOGPS
logP-0.98ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area142.01 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability19.5 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]+154.89732859911
AllCCS[M+H-H2O]+151.43432859911
AllCCS[M+Na]+159.03532859911
AllCCS[M+NH4]+158.11132859911
AllCCS[M-H]-141.87732859911
AllCCS[M+Na-2H]-142.61932859911
AllCCS[M+HCOO]-143.51532859911
DeepCCS[M+H]+140.41530932474
DeepCCS[M-H]-137.15530932474
DeepCCS[M-2H]-172.15930932474
DeepCCS[M+Na]+148.32630932474

Predicted Kovats Retention Indices

Not Available
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 IDFDB030247
KNApSAcK IDNot Available
Chemspider ID57558118
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